molecular conformation

Summary

Summary: The characteristic three-dimensional shape of a molecule.

Top Publications

  1. pmc Solving structures of protein complexes by molecular replacement with Phaser
    Airlie J McCoy
    University of Cambridge, Department of Haematology, Cambridge Institute for Medical Research, Wellcome Trust MRC Building, Hills Road, Cambridge CB2 2XY, England
    Acta Crystallogr D Biol Crystallogr 63:32-41. 2007
  2. ncbi PRODRG: a tool for high-throughput crystallography of protein-ligand complexes
    Alexander W Schuttelkopf
    Division of Biological Chemistry and Molecular Microbiology, Wellcome Trust Biocentre, School of Life Sciences, University of Dundee, Dow Street, DD1 5EH, Scotland
    Acta Crystallogr D Biol Crystallogr 60:1355-63. 2004
  3. pmc ZINC--a free database of commercially available compounds for virtual screening
    John J Irwin
    Department of Pharmaceutical Chemistry, University of California San Francisco, Genentech Hall, 600 16th Street, San Francisco, California 94143, USA
    J Chem Inf Model 45:177-82. 2005
  4. ncbi A critical assessment of docking programs and scoring functions
    Gregory L Warren
    GlaxoSmithKline Pharmaceuticals, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, USA
    J Med Chem 49:5912-31. 2006
  5. ncbi Mechanism of activation of the RAF-ERK signaling pathway by oncogenic mutations of B-RAF
    Paul T C Wan
    Section of Structural Biology, The Institute of Cancer Research, Chester Beatty Laboratories, 237 Fulham Road, London SW3 6JB, UK
    Cell 116:855-67. 2004
  6. pmc The role of dynamic conformational ensembles in biomolecular recognition
    David D Boehr
    Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania, USA
    Nat Chem Biol 5:789-96. 2009
  7. ncbi Calculation of protein-ligand binding affinities
    Michael K Gilson
    Center for Advanced Research in Biotechnology, University of Maryland Biotechnology Institute, Rockville, Maryland 20850, USA
    Annu Rev Biophys Biomol Struct 36:21-42. 2007
  8. ncbi A semiempirical free energy force field with charge-based desolvation
    Ruth Huey
    Department of Molecular Biology, Scripps Research Institute, La Jolla, California 92102, USA
    J Comput Chem 28:1145-52. 2007
  9. pmc Structural changes involved in protein binding correlate with intrinsic motions of proteins in the unbound state
    Dror Tobi
    Department of Computational Biology, School of Medicine, University of Pittsburgh, Pittsburgh, PA 15261, USA
    Proc Natl Acad Sci U S A 102:18908-13. 2005
  10. ncbi Crystal structure of the DegS stress sensor: How a PDZ domain recognizes misfolded protein and activates a protease
    Corinna Wilken
    Institute for Molecular Pathology IMP, Dr Bohrgasse 7, A 1030 Vienna, Austria
    Cell 117:483-94. 2004

Research Grants

Detail Information

Publications336 found, 100 shown here

  1. pmc Solving structures of protein complexes by molecular replacement with Phaser
    Airlie J McCoy
    University of Cambridge, Department of Haematology, Cambridge Institute for Medical Research, Wellcome Trust MRC Building, Hills Road, Cambridge CB2 2XY, England
    Acta Crystallogr D Biol Crystallogr 63:32-41. 2007
    ..Two case studies are presented to illustrate how Phaser can be used to best advantage in the standard ;automated MR' mode and two case studies are used to show how to modify the automated search strategy for problematic cases...
  2. ncbi PRODRG: a tool for high-throughput crystallography of protein-ligand complexes
    Alexander W Schuttelkopf
    Division of Biological Chemistry and Molecular Microbiology, Wellcome Trust Biocentre, School of Life Sciences, University of Dundee, Dow Street, DD1 5EH, Scotland
    Acta Crystallogr D Biol Crystallogr 60:1355-63. 2004
    ..However, tests with distorted starting coordinates show that PRODRG topologies perform better, both in terms of ligand geometry and of crystallographic R factors...
  3. pmc ZINC--a free database of commercially available compounds for virtual screening
    John J Irwin
    Department of Pharmaceutical Chemistry, University of California San Francisco, Genentech Hall, 600 16th Street, San Francisco, California 94143, USA
    J Chem Inf Model 45:177-82. 2005
    ..Users can process their own molecules by uploading them to a server. Our hope is that this database will bring virtual screening libraries to a wide community of structural biologists and medicinal chemists...
  4. ncbi A critical assessment of docking programs and scoring functions
    Gregory L Warren
    GlaxoSmithKline Pharmaceuticals, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, USA
    J Med Chem 49:5912-31. 2006
    ..For prediction of compound affinity, none of the docking programs or scoring functions made a useful prediction of ligand binding affinity...
  5. ncbi Mechanism of activation of the RAF-ERK signaling pathway by oncogenic mutations of B-RAF
    Paul T C Wan
    Section of Structural Biology, The Institute of Cancer Research, Chester Beatty Laboratories, 237 Fulham Road, London SW3 6JB, UK
    Cell 116:855-67. 2004
    ..The high activity mutants signal to ERK by directly phosphorylating MEK, whereas the impaired activity mutants stimulate MEK by activating endogenous C-RAF, possibly via an allosteric or transphosphorylation mechanism...
  6. pmc The role of dynamic conformational ensembles in biomolecular recognition
    David D Boehr
    Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania, USA
    Nat Chem Biol 5:789-96. 2009
    ....
  7. ncbi Calculation of protein-ligand binding affinities
    Michael K Gilson
    Center for Advanced Research in Biotechnology, University of Maryland Biotechnology Institute, Rockville, Maryland 20850, USA
    Annu Rev Biophys Biomol Struct 36:21-42. 2007
    ..Ultimately, major improvements in modeling accuracy will likely require advances on multiple fronts, as well as continued validation against experiment...
  8. ncbi A semiempirical free energy force field with charge-based desolvation
    Ruth Huey
    Department of Molecular Biology, Scripps Research Institute, La Jolla, California 92102, USA
    J Comput Chem 28:1145-52. 2007
    ..The force field shows improvement in redocking simulations over the previous AutoDock3 force field...
  9. pmc Structural changes involved in protein binding correlate with intrinsic motions of proteins in the unbound state
    Dror Tobi
    Department of Computational Biology, School of Medicine, University of Pittsburgh, Pittsburgh, PA 15261, USA
    Proc Natl Acad Sci U S A 102:18908-13. 2005
    ....
  10. ncbi Crystal structure of the DegS stress sensor: How a PDZ domain recognizes misfolded protein and activates a protease
    Corinna Wilken
    Institute for Molecular Pathology IMP, Dr Bohrgasse 7, A 1030 Vienna, Austria
    Cell 117:483-94. 2004
    ..Taken together, the structural data illustrate in molecular detail how DegS acts as a periplasmic stress sensor. Our results suggest a novel regulatory role for PDZ domains and unveil a novel mechanism of reversible protease activation...
  11. ncbi New model of cystic fibrosis transmembrane conductance regulator proposes active channel-like conformation
    James Dalton
    Computational Biochemistry and Biophysics Laboratory, Research Unit on Biomedical Informatics, IMIM Hospital del Mar and Universitat Pompeu Fabra, C Doctor Aiguader, 88, 08003 Barcelona, Catalunya, Spain
    J Chem Inf Model 52:1842-53. 2012
    ....
  12. ncbi Transport in nanoribbon interconnects obtained from graphene grown by chemical vapor deposition
    Ashkan Behnam
    Micro and Nanotechnology Lab, University of Illinois at Urbana Champaign, Urbana, Illinois 61801, United States
    Nano Lett 12:4424-30. 2012
    ..Our study illustrates opportunities for CVD-grown GNRs, while revealing variability and contacts as remaining future challenges...
  13. ncbi Molecular recognition of fatty acids by peroxisome proliferator-activated receptors
    H E Xu
    Glaxo Wellcome Research and Development, Research Triangle Park, North Carolina 27709, USA
    Mol Cell 3:397-403. 1999
    ..These structures provide molecular insight into the propensity for PPARs to interact with a variety of synthetic and natural compounds, including FAs that vary in both chain length and degree of saturation...
  14. pmc Picornavirus uncoating intermediate captured in atomic detail
    Jingshan Ren
    Division of Structural Biology, University of Oxford, Headington, Oxford, UK
    Nat Commun 4:1929. 2013
    ....
  15. ncbi Structure of fully hydrated fluid phase lipid bilayers with monounsaturated chains
    Norbert Kucerka
    Physics Department, Carnegie Mellon University, Pittsburgh, Pennsylvania, 15213, USA
    J Membr Biol 208:193-202. 2005
    ..Our results suggest that lipids with one monounsaturated chain have quantitative bilayer structures closer to lipids with two monounsaturated chains than to lipids with two completely saturated chains...
  16. ncbi Determination of molecular conformation and permeation in skin via IR spectroscopy, microscopy, and imaging
    Richard Mendelsohn
    Department of Chemistry, Newark College, Rutgers University, Newark, NJ 07102, USA
    Biochim Biophys Acta 1758:923-33. 2006
    ....
  17. ncbi Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
    Richard A Friesner
    Department of Chemistry, Columbia University, New York, New York 10036, USA
    J Med Chem 47:1739-49. 2004
    ..Glide is also found to be more accurate than the recently described Surflex method...
  18. ncbi Harnessing janus nanoparticles to create controllable pores in membranes
    Alexander Alexeev
    George W Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
    ACS Nano 2:1117-22. 2008
    ..Thus, the findings provide guidelines for designing nanoparticle-bilayer assemblies for targeted delivery, where the pores open and the cargo is released only when the local environmental conditions reach a critical value...
  19. ncbi Suprafacial orientation of the SCFCdc4 dimer accommodates multiple geometries for substrate ubiquitination
    Xiaojing Tang
    Centre for Systems Biology, Samuel Lunenfeld Research Institute, Toronto, Ontario, Canada M5G 1X5
    Cell 129:1165-76. 2007
    ..This spatial variability may accommodate diverse acceptor lysine geometries in both substrates and the elongating ubiquitin chain and thereby increase catalytic efficiency...
  20. pmc A global assembly line for cyanobactins
    Mohamed S Donia
    Department of Medicinal Chemistry, University of Utah, 30 South 2000 East, Room 201, Salt Lake City, Utah 84112, USA
    Nat Chem Biol 4:341-3. 2008
    ..By comparing five new cyanobactin biosynthetic clusters, we produced the prenylated antitumor preclinical candidate trunkamide in Escherichia coli culture using genetic engineering...
  21. ncbi Expansion of substrate specificity and catalytic mechanism of azoreductase by X-ray crystallography and site-directed mutagenesis
    Kosuke Ito
    Department of Applied Biological Chemistry, Graduate School of Agricultural and Life Sciences, The University of Tokyo, 1 1 1 Yayoi, Tokyo 113 8657, Japan
    J Biol Chem 283:13889-96. 2008
    ..These findings indicate the expansion of AzoR substrate specificity by a single amino acid substitution. Furthermore, we built an authentic model of the AzoR-methyl red complex based on the results of the study...
  22. pmc Structure-based analysis of HU-DNA binding
    Kerren K Swinger
    Department of Biochemistry and Molecular Biology, University of Chicago, 920 E 58th Street, Chicago, IL 60637, USA
    J Mol Biol 365:1005-16. 2007
    ..We show that AHU has a sequence preference for an A+T-rich region in the center of its DNA-binding site, correlating with an unusually narrow minor groove. This is similar to sequence preferences shown by the eukaryotic nucleosome...
  23. pmc Modification of the carboxy-terminal flanking region of a universal influenza epitope alters CD4⁺ T-cell repertoire selection
    David K Cole
    Institute of Infection and Immunity, Cardiff University School of Medicine, The Henry Wellcome Building, Cardiff CF14 4XN, Wales, UK
    Nat Commun 3:665. 2012
    ....
  24. pmc An aldol-based build/couple/pair strategy for the synthesis of medium- and large-sized rings: discovery of macrocyclic histone deacetylase inhibitors
    Lisa A Marcaurelle
    Chemical Biology Platform, Broad Institute of MIT and Harvard, 7 Cambridge Center, Cambridge, Massachusetts 02142, United States
    J Am Chem Soc 132:16962-76. 2010
    ..The development of stereo-structure/activity relationships was made possible by screening all 16 stereoisomers of the macrolactams produced through the aldol-based B/C/P strategy...
  25. pmc Identification by virtual screening and in vitro testing of human DOPA decarboxylase inhibitors
    Frederick Daidone
    Department of Biochemical Sciences A Rossi Fanelli, University of Rome La Sapienza, Rome, Italy
    PLoS ONE 7:e31610. 2012
    ..To our knowledge, a similar approach has not been reported yet in the field of DDC inhibitors discovery...
  26. ncbi Mapping networks of physical interactions between genomic elements using 5C technology
    Josee Dostie
    Program in Gene Function and Expression and Department of Biochemistry and Molecular Pharmacology, University of Massachusetts Medical School, Lazare Research Building, 364 Plantation Street, Room 519, Worcester, Massachusetts 01605 4321, USA
    Nat Protoc 2:988-1002. 2007
    ..The resulting 5C library of ligated primers is analyzed using either microarray detection or ultra-high-throughput DNA sequencing. The 5C protocol described here can be completed in 13 d...
  27. ncbi Studying disorder in graphite-based systems by Raman spectroscopy
    M A Pimenta
    Departamento de Fisica, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil
    Phys Chem Chem Phys 9:1276-91. 2007
    ..The status of this research area is assessed, and opportunities for future work are identified...
  28. ncbi Electrospun chitosan-based nanofibers and their cellular compatibility
    Narayan Bhattarai
    Department of Materials Science and Engineering, University of Washington, Seattle, WA 98195 2120, USA
    Biomaterials 26:6176-84. 2005
    ..This nanofibrous matrix is of particular interest in tissue engineering for controlled drug release and tissue remodeling...
  29. ncbi Structural basis for partial agonist action at ionotropic glutamate receptors
    Rongsheng Jin
    Department of Biochemistry and Molecular Biophysics, Columbia University, 650 West 168 Street, New York, New York 10032, USA
    Nat Neurosci 6:803-10. 2003
    ..Our findings thus provide a structure-based model of partial agonism...
  30. pmc Structure and functional properties of Bacillus subtilis endospore biogenesis factor StoA
    Allister Crow
    Centre for Molecular and Structural Biochemistry, School of Chemical Sciences and Pharmacy, University of East Anglia, Norwich NR4 7TJ, United Kingdom
    J Biol Chem 284:10056-66. 2009
    ..A detailed comparison of the two proteins demonstrates that relatively subtle differences, largely located around the active sites of the proteins, are sufficient to confer specificity...
  31. ncbi A nano-positioning system for macromolecular structural analysis
    Adam Muschielok
    Department of Chemistry and Biochemistry and Center for Integrated Protein Science München, Ludwig Maximilians Universitat Munchen, Butenandtstrasse 11, 81377 Munchen, Germany
    Nat Methods 5:965-71. 2008
    ....
  32. pmc Pseudoglycosyltransferase catalyzes nonglycosidic C-N coupling in validamycin a biosynthesis
    Shumpei Asamizu
    Department of Pharmaceutical Sciences, Oregon State University, Corvallis, Oregon 97331 3507, USA
    J Am Chem Soc 133:12124-35. 2011
    ..The enzyme operates in sequence with a phosphatase, which dephosphorylates validoxylamine A 7'-phosphate to validoxylamine A...
  33. pmc ePMV embeds molecular modeling into professional animation software environments
    Graham T Johnson
    Molecular Biology, The Scripps Research Institute, La Jolla, CA 92037, USA
    Structure 19:293-303. 2011
    ....
  34. ncbi Regulation of protein kinases; controlling activity through activation segment conformation
    Brad Nolen
    Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA 92116, USA
    Mol Cell 15:661-75. 2004
    ..Here we examine these structures using a structural bioinformatics approach to understand how the conformation of the activation segment controls kinase activity...
  35. ncbi The needle component of the type III secreton of Shigella regulates the activity of the secretion apparatus
    Roma Kenjale
    Sir William Dunn School of Pathology, University of Oxford, Oxford OX1 3RE, United Kingdom
    J Biol Chem 280:42929-37. 2005
    ..Most types of mutants were defective in interactions with host cells. Together, these data indicate that the needle directly controls the activity of the TTSS and suggest that it may be used to "sense" host cells...
  36. ncbi Ph4Dock: pharmacophore-based protein-ligand docking
    Junichi Goto
    Computational Science Department, Ryoka Systems Inc, 1 5 2 Irifune, Urayasu, Chiba 279 0012, Japan
    J Med Chem 47:6804-11. 2004
    ..Normally the success rate of the docking is judged using rmsd < or = 2.0 A as the criterion. The Ph4Dock marked an appreciably good success rate of 86% based on this criterion...
  37. pmc Hierarchical modeling of activation mechanisms in the ABL and EGFR kinase domains: thermodynamic and mechanistic catalysts of kinase activation by cancer mutations
    Anshuman Dixit
    Graduate Program in Bioinformatics and Center for Bioinformatics, The University of Kansas, Lawrence, Kansas, United States of America
    PLoS Comput Biol 5:e1000487. 2009
    ..The results of this study reconcile current experimental data with insights from theoretical approaches, pointing to general mechanistic aspects of activating transitions in protein kinases...
  38. pmc Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets
    Zhi Chen
    Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China
    Acta Pharmacol Sin 30:1694-708. 2009
    ..This study was conducted to compare the efficiencies of two virtual screening approaches, pharmacophore-based virtual screening (PBVS) and docking-based virtual screening (DBVS) methods...
  39. doi Bipinnatins K-Q, minor cembrane-type diterpenes from the West Indian Gorgonian Pseudopterogorgia kallos: isolation, structure assignment, and evaluation of biological activities
    Jeffrey Marrero
    J Nat Prod 71:381-9. 2008
    ..However, only bipinnatin Q ( 6) displayed significant cytotoxic activity. Some of the compounds isolated proved to be inhibitors of acetylcholine receptors...
  40. ncbi Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+ and Zn2+) and water coordination on the structure and properties of L-histidine and zwitterionic L-histidine
    Milan Remko
    Department of Pharmaceutical Chemistry, Comenius University, Odbojarov 10, 832 32, Bratislava, Slovakia
    Amino Acids 39:1309-19. 2010
    ..The computed Gibbs energies ΔG are negative, span a rather broad energy interval (from -130 to -1,300 kJ/mol), and upon hydration are appreciably lowered...
  41. ncbi Binding of the general anesthetics propofol and halothane to human serum albumin. High resolution crystal structures
    A A Bhattacharya
    Biophysics Section, The Blackett Laboratory, Imperial College of Science, Technology and Medicine, London SW7 2BW, United Kingdom
    J Biol Chem 275:38731-8. 2000
    ..All of the higher affinity anesthetic binding sites are amphiphilic in nature, with both polar and apolar parts, and anesthetic binding causes only minor changes in local structure...
  42. pmc Cholesterol and ion channels
    Irena Levitan
    Department of Medicine, University of Illinois at Chicago, Chicago, IL, USA
    Subcell Biochem 51:509-49. 2010
    ..The goal of this review is to describe systematically the role of cholesterol in regulation of the major types of ion channels and to discuss these effects in the context of the models proposed...
  43. pmc Detection of functional modes in protein dynamics
    Jochen S Hub
    Computational Biomolecular Dynamics Group, Max Planck Institute for Biophysical Chemistry, Gottingen, Germany
    PLoS Comput Biol 5:e1000480. 2009
    ..The new approach is illustrated using a number of biomolecules, including a polyalanine-helix, T4 lysozyme, Trp-cage, and leucine-binding protein...
  44. ncbi Inferential structure determination
    Wolfgang Rieping
    Unite de Bioinformatique Structurale, Institut Pasteur, CNRS URA 2185, 25 28 Rue du Docteur Roux, 75724 Paris Cedex 15, France
    Science 309:303-6. 2005
    ..We implemented this approach by using Markov chain Monte Carlo techniques. Our method provides an objective figure of merit and improves structural quality...
  45. ncbi DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases
    T J Ewing
    Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco 94143-0446, USA
    J Comput Aided Mol Des 15:411-28. 2001
    ..Incremental construction outperforms random search and is fast enough to reliably rank the database of compounds within 15 s per molecule on an SGI R10000 cpu...
  46. pmc Actin filament remodeling by actin depolymerization factor/cofilin
    Jim Pfaendtner
    Department of Chemical Engineering, University of Washington, Box 351750, Seattle, WA 98195 1750, USA
    Proc Natl Acad Sci U S A 107:7299-304. 2010
    ....
  47. ncbi Modeling water molecules in protein-ligand docking using GOLD
    Marcel L Verdonk
    Astex Therapeutics Ltd, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, UK
    J Med Chem 48:6504-15. 2005
    ..For this test set, our algorithm correctly predicts water mediation/displacement in approximately 93% of the cases. Improvements in binding mode quality were observed for individual water-mediated complexes...
  48. ncbi Nicotine and carbamylcholine binding to nicotinic acetylcholine receptors as studied in AChBP crystal structures
    Patrick H N Celie
    Division of Molecular Carcinogenesis, Netherlands Cancer Institute, Plesmanlaan 121, 1066 CX Amsterdam, The Netherlands
    Neuron 41:907-14. 2004
    ..These structures will be useful tools for the development of new drugs involving nicotinic acetylcholine receptor-associated diseases...
  49. pmc Molecular dynamics simulations of phospholipid bilayers with cholesterol
    Christofer Hofsäss
    Theoretical Biophysics, Royal Institute of Technology, Stockholm Center for Physics, Astronomy and Biotechnology, SE 106 91 Stockholm, Sweden
    Biophys J 84:2192-206. 2003
    ....
  50. ncbi Uniaxial strain on graphene: Raman spectroscopy study and band-gap opening
    Zhen Hua Ni
    Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore
    ACS Nano 2:2301-5. 2008
    ..Moreover, our results suggest that the flexible substrate is ready for such a strain process, and Raman spectroscopy can be used as an ultrasensitive method to determine the strain...
  51. ncbi Identification and prediction of promiscuous aggregating inhibitors among known drugs
    James Seidler
    Department of Molecular Pharmacology and Biological Chemistry, Northwestern University, 303 East Chicago Avenue, Chicago, Illinois 60611, USA
    J Med Chem 46:4477-86. 2003
    ..Nevertheless, at high enough concentrations (20-400 microM), some drugs can aggregate and act promiscuously, suggesting that aggregation may be common among small molecules at micromolar concentrations, at least in biochemical buffers...
  52. ncbi Rotamer libraries of spin labelled cysteines for protein studies
    Yevhen Polyhach
    Laboratory of Physical Chemistry, ETH Zurich, Wolfgang Pauli Str 10, 8093 Zurich, Switzerland
    Phys Chem Chem Phys 13:2356-66. 2011
    ..Suggestions for the selection of labelling sites in proteins are given, limitations of the approach discussed, and requirements for further development are outlined...
  53. ncbi Cembranoids from the octocoral Sarcophyton ehrenbergi
    Shi Yie Cheng
    Department of Marine Biotechnology and Resources, National Sun Yat Sen University, Kaohsiung 804, Taiwan, Republic of China
    J Nat Prod 73:197-203. 2010
    ..Moreover, metabolites 1-6 were evaluated in vitro for their cytotoxicity against selected cancer and normal cells lines, antiviral activity against human cytomegalovirus, and antibacterial activity against Salmonella enteritidis...
  54. ncbi A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein
    Julie E Penzotti
    J Med Chem 45:1737-40. 2002
    ..The application of this filter allows large virtual libraries to be screened efficiently for compounds less likely to be transported by P-gp...
  55. ncbi Cytotoxic and anti-inflammatory cembranoids from the Dongsha Atoll soft coral Sarcophyton crassocaule
    Wan Yu Lin
    Department of Marine Biotechnology and Resources, National Sun Yat Sen University, Kaohsiung 804, Taiwan
    Bioorg Med Chem 18:1936-41. 2010
    ..Compounds 1-4, 6 and 8 were shown to exert significant in vitro anti-inflammatory activity in LPS-stimulated RAW264.7 macrophage cells. Compound 6 also significantly inhibited the accumulation of pro-inflammatory COX-2 protein...
  56. ncbi Triggering cell death: the crystal structure of Apo2L/TRAIL in a complex with death receptor 5
    S G Hymowitz
    Department of Protein Engineering, Genentech, Inc, South San Francisco, California 94080, USA
    Mol Cell 4:563-71. 1999
    ..A comparison to the structure of the lymphotoxin-receptor complex suggests general principles of binding and specificity for ligand recognition in the TNF receptor superfamily...
  57. ncbi Molecular dynamics simulations of stratum corneum lipid models: fatty acids and cholesterol
    M Holtje
    Jülich Research Center, Germany
    Biochim Biophys Acta 1511:156-67. 2001
    ..The simulation results are in good agreement with our experimental data from FTIR analysis and NIR-FT Raman spectroscopy...
  58. ncbi Substructure solution with SHELXD
    Thomas R Schneider
    Department of Structural Chemistry, Gottingen University, Tammannstrasse 4, D 37077 Gottingen, Germany
    Acta Crystallogr D Biol Crystallogr 58:1772-9. 2002
    ..The program SHELXD implementing this approach is available as part of the SHELX package...
  59. ncbi Design and validation of bicyclic iminopyrimidinones as beta amyloid cleaving enzyme-1 (BACE1) inhibitors: conformational constraint to favor a bioactive conformation
    Mihirbaran Mandal
    Department of Medicinal Chemistry, Merck Research Laboratories, 2015 Galloping Hill Road, Kenilworth, New Jersey 07033, United States
    J Med Chem 55:9331-45. 2012
    ....
  60. ncbi Structure and properties of nano-hydroxyapatite/polymer composite scaffolds for bone tissue engineering
    Guobao Wei
    Department of Biomedical Engineering, University of Michigan, Ann Arbor, MI 48109 2009, USA
    Biomaterials 25:4749-57. 2004
    ..The results suggest that the newly developed NHAP/polymer composite scaffolds may serve as an excellent 3D substrate for cell attachment and migration in bone tissue engineering...
  61. pmc Virtual screening of chemical libraries
    Brian K Shoichet
    Department of Pharmaceutical Chemistry, University of California, 600 16th Street, San Francisco, California 94143 2240, USA
    Nature 432:862-5. 2004
    ....
  62. pmc Sphingomyelin/phosphatidylcholine/cholesterol phase diagram: boundaries and composition of lipid rafts
    Rodrigo F M de Almeida
    Centro de Quimica Fisica Molecular, Instituto Superior Tecnico, Universidade Tecnica de Lisboa, Lisbon, Portugal
    Biophys J 85:2406-16. 2003
    ..The diagrams here described are used to rationalize literature results, some of them apparently discrepant, and to discuss lipid rafts within the framework of liquid-ordered/liquid-disordered phase coexistence...
  63. ncbi Wide varieties of cationic nanoparticles induce defects in supported lipid bilayers
    Pascale R Leroueil
    Department of Chemistry, Michigan Nanotechnology Institute for Medicine and Biological Sciences, University of Michigan, Ann Arbor, Michigan 48019, USA
    Nano Lett 8:420-4. 2008
    ....
  64. ncbi Structure of ubiquitin refined at 1.8 A resolution
    S Vijay-Kumar
    J Mol Biol 194:531-44. 1987
    ..The molecule features a number of unusual secondary structural features, including a parallel G1 beta-bulge, two reverse Asx turns, and a symmetrical hydrogen-bonding region that involves the two helices and two of the reverse turns...
  65. pmc Multiple-basin energy landscapes for large-amplitude conformational motions of proteins: Structure-based molecular dynamics simulations
    Kei Ichi Okazaki
    Graduate School of Natural Science and Technology, Kobe University, Kobe 657 8501, Japan
    Proc Natl Acad Sci U S A 103:11844-9. 2006
    ..The conformational transition rate varies linearly with driving force over a fairly large range. This linearity appears to be a consequence of partial unfolding during the conformational transition...
  66. ncbi Let's get honest about sampling
    David L Mobley
    Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA
    J Comput Aided Mol Des 26:93-5. 2012
    ..Continued progress in the field requires more honesty in assessment and care in evaluation of simulation results, especially with respect to convergence...
  67. ncbi Amide hydrogen exchange reveals conformational changes in hsp70 chaperones important for allosteric regulation
    Wolfgang Rist
    Zentrum für Molekulare Biologie der Universität Heidelberg ZMBH, Im Neuenheimer Feld 282, 69120 Heidelberg, Germany
    J Biol Chem 281:16493-501. 2006
    ..ATP reverts the ATP-induced conformational changes in the linker and selected parts of the NBD. Our data outline a pathway for allosteric interdomain control and suggest an important role of the linker and the base of helix alphaA...
  68. pmc Polymeric micelles based on poly(ethylene glycol) block poly(racemic amino acids) hybrid polypeptides: conformation-facilitated drug-loading behavior and potential application as effective anticancer drug carriers
    Peng Fei Gu
    Department of Pharmaceutics, Shenyang Pharmaceutical University, No 103, Wenhua Road, Shenyang, People s Republic of China
    Int J Nanomedicine 7:109-22. 2012
    ..Therefore, these high docetaxel-loaded micelles based on racemic hybrid polypeptides appear to be a novel promising nanomedicine for anticancer therapy...
  69. pmc PDBsum: summaries and analyses of PDB structures
    R A Laskowski
    Department of Crystallography, Birkbeck College, University of London, Malet Street, London WC1E 7HX, UK
    Nucleic Acids Res 29:221-2. 2001
    ..Numerous links take the user to related sites. PDBsum is updated whenever any new structures are released by the PDB and is freely accessible via http://www.biochem.ucl.ac.uk/bsm/pdbsum...
  70. ncbi Docking and scoring protein complexes: CAPRI 3rd Edition
    Marc F Lensink
    Centre de Biologie Structurale et Bioinformatique, CP 263, BC6, Universite Libre de Bruxelles, Blvd du Triomphe, 1050 Bruxelles, Belgium
    Proteins 69:704-18. 2007
    ....
  71. ncbi Effect of tensile force on the mechanical behavior of actin filaments
    Shinji Matsushita
    Department of Biomechanics, Research Center for Nano Medical Engineering, Institute for Frontier Medical Sciences, Kyoto University, Sakyo, Kyoto 606 8507, Japan
    J Biomech 44:1776-81. 2011
    ....
  72. pmc Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics
    Leonardo G Trabuco
    Beckman Institute, University of Illinois at Urbana Champaign, Urbana, IL 61801, USA
    Structure 16:673-83. 2008
    ..The MDFF method is then used to obtain high-resolution structures of the E. coli ribosome in different functional states imaged by cryo-EM...
  73. pmc Characterization of a clinical polymer-drug conjugate using multiscale modeling
    Lili X Peng
    Department of Bioengineering, University of California, San Diego, CA, USA
    Biopolymers 93:936-51. 2010
    The molecular conformation of certain therapeutic agents has been shown to affect the ability to gain access to target cells, suggesting potential value in defining conformation of candidate molecules...
  74. ncbi Ultra-large-scale syntheses of monodisperse nanocrystals
    Jongnam Park
    National Creative Research Center for Oxide Nanocrystalline Materials and School of Chemical Engineering, Seoul National University, Seoul 151 744, Korea
    Nat Mater 3:891-5. 2004
    ..The current synthetic procedure is very general and nanocrystals of many transition metal oxides were successfully synthesized using a very similar procedure...
  75. ncbi AAA+ ATPases: achieving diversity of function with conserved machinery
    Susan Roehl White
    Department of Pathology, College of Physicians and Surgeons, Columbia University, New York, NY 10032, USA
    Traffic 8:1657-67. 2007
    ..The importance of this mechanism to human health is demonstrated by the number of genetic diseases caused by mutant AAA+ proteins...
  76. ncbi Nonbilayer lipids affect peripheral and integral membrane proteins via changes in the lateral pressure profile
    Els van den Brink-van der Laan
    Department Biochemistry of Membranes, Centre for Biomembranes and Lipid Enzymology, Institute of Biomembranes, Utrecht University, Padualaan 8, 3584 CH, Utrecht, The Netherlands
    Biochim Biophys Acta 1666:275-88. 2004
    ..The data suggest a general mechanism for the interaction between nonbilayer lipids and membrane proteins via the membrane lateral pressure...
  77. pmc Acetylcholine receptor gating at extracellular transmembrane domain interface: the cys-loop and M2-M3 linker
    Archana Jha
    Department of Physiology and Biophysics, State University of New York at Buffalo, Buffalo, NY 14214, USA
    J Gen Physiol 130:547-58. 2007
    ..The M2-M3 linker appears to be the key moving part that couples gating motions at the base of the ECD with those in TMD. These interactions are distributed along an approximately 16-A border and involve about a dozen residues...
  78. ncbi Toughening through nature-adapted nanoscale design
    Zaklina Burghard
    Institute for Material Science, University of Stuttgart, Heisenbergstrasse 3, D 70569 Stuttgart, Germany
    Nano Lett 9:4103-8. 2009
    ..Our findings highlight the significance of the 10:1 inorganic/organic layer thickness ratio evolved by nature, and provide novel perspectives for the future development of efficient bioinspired thin films...
  79. ncbi Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA
    Junmei Wang
    Encysive Pharmaceuticals Inc, 7000 Fannin, Houston, Texas 77030, USA
    J Med Chem 48:2432-44. 2005
    ..8 kcal/mol and the best one, HIT15, had -17.0 kcal/mol. In conclusion, the hierarchical multiple-filter database searching strategy is an attractive strategy in drug lead exploration...
  80. pmc Versatility of biological non-heme Fe(II) centers in oxygen activation reactions
    Elena G Kovaleva
    Department of Biochemistry, Molecular Biology and Biophysics and the Center for Metals in Biocatalysis, University of Minnesota, 6 155 Jackson Hall, Minneapolis, Minnesota 55455, USA
    Nat Chem Biol 4:186-93. 2008
    ..The reactive species formed in these reactions have been proposed to encompass four oxidation states of iron and all forms of reduced O2 as well as several of the reactive oxygen species that derive from O-O bond cleavage...
  81. ncbi Preparation of functional magnetic nanocomposites and hybrid materials: recent progress and future directions
    Silke Behrens
    Karlsruhe Institute of Technology, Institute for Technical Chemistry, Karlsruhe, Germany
    Nanoscale 3:877-92. 2011
    ..The review further outlines the magnetic, structural, and surface properties of the materials with regard to application...
  82. ncbi How well does Poisson-Boltzmann implicit solvent agree with explicit solvent? A quantitative analysis
    Chunhu Tan
    Department of Molecular Biology and Biochemistry, University of California Irvine, CA 92697 3900, USA
    J Phys Chem B 110:18680-7. 2006
    ..Validation of the implicit solvent with optimized parameters in dynamics simulations will be the next step to study the influences of the observed discrepancy at biological conditions...
  83. ncbi Error analysis and efficient sampling in Markovian state models for molecular dynamics
    Nina Singhal
    Department of Computer Science, Stanford University, Stanford, CA 94305, USA
    J Chem Phys 123:204909. 2005
    ..We also show how these methods can be scaled to large systems using sparse matrix methods...
  84. ncbi Thermodynamics of zinc binding to hepatitis C virus NS3 protease: a folding by binding event
    Olga Abian
    Institute of Biocomputation and Physics of Complex Systems BIFI, Universidad de Zaragoza, Zaragoza 50009, Spain
    Proteins 77:624-36. 2009
    ..The energetics of the conformational change is comparable to that of the folding of a protein of similar size. Therefore, zinc binding to NS3 protease can be considered as a "folding by binding" event...
  85. pmc Molecular conformation and dynamics of the Y145Stop variant of human prion protein in amyloid fibrils
    Jonathan J Helmus
    Department of Chemistry, Ohio State University, Columbus, OH 43210, USA
    Proc Natl Acad Sci U S A 105:6284-9. 2008
    ..In contrast to this relatively rigid, beta-sheet-rich amyloid core, the remaining residues in huPrP23-144 amyloid fibrils under physiologically relevant conditions are largely unordered, displaying significant conformational dynamics...
  86. ncbi Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants
    Patrick J Collins
    MRC National Institute for Medical Research, Mill Hill, London NW7 1AA, UK
    Nature 453:1258-61. 2008
    ..7) and H1N1 (ref. 8) viruses with neuraminidases carrying these mutations, our results indicate that it would be prudent for pandemic stockpiles of oseltamivir to be augmented by additional antiviral drugs, including zanamivir...
  87. ncbi Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching
    Dengguo Wei
    Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China
    J Med Chem 51:7882-8. 2008
    ..3 microM, respectively. The common pharmacophore model can also be used to search small molecule databases or collections of existing inhibitors, as well as to guide combinatorial library design to search for ideal multitarget inhibitors...
  88. ncbi Identification of the gene cluster involved in muraymycin biosynthesis from Streptomyces sp. NRRL 30471
    Lin Cheng
    Laboratory of Microbial Metabolism and School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200030, China
    Mol Biosyst 7:920-7. 2011
    ..These data provide insights into the molecular mechanisms for muraymycin biosynthesis, and lay a foundation for the generation of muraymycin derivatives with enhanced bioactivity via the strategies of combinatorial biosynthesis...
  89. pmc HLA-DM targets the hydrogen bond between the histidine at position beta81 and peptide to dissociate HLA-DR-peptide complexes
    Kedar Narayan
    Graduate Program in Immunology, Johns Hopkins University Baltimore, Maryland 21205, USA
    Nat Immunol 8:92-100. 2007
    ..We suggest that DM may mediate peptide dissociation by a 'hit-and-run' mechanism that results in conformational changes in MHC class II molecules and disruption of hydrogen bonds between betaHis81 and bound peptide...
  90. ncbi Mammalian xanthine oxidoreductase - mechanism of transition from xanthine dehydrogenase to xanthine oxidase
    Tomoko Nishino
    Department of Biochemistry and Molecular Biology, Nippon Medical School, Tokyo, Japan
    FEBS J 275:3278-89. 2008
    ..In this review, we focus on recent advances in our understanding of the mechanism of conversion from XDH to XO...
  91. ncbi The role of axial ligands for the structure and function of chlorophylls
    Jimmy Heimdal
    Department of Theoretical Chemistry, Lund University, Chemical Centre, P O Box 124, 221 00, Lund, Sweden
    J Biol Inorg Chem 12:49-61. 2007
    ..In particular, the intrinsic reduction potential of the second molecule in the electron transfer path is always lower than that of the third one, a feature that may prevent back-transfer of the electron...
  92. ncbi Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution
    J Liang
    Department of Chemistry, Cornell University, Ithaca, New York 14853 1301, USA
    Acta Crystallogr D Biol Crystallogr 55:736-44. 1999
    ..The high-resolution refinement has revealed the crucial role of several buried waters in the formation of the ternary complex...
  93. ncbi Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
    D E Clark
    Rhone Poulenc Rorer, Dagenham Research Centre, Rainham Road South, Dagenham, Essex, RM10 7XS, United Kingdom
    J Pharm Sci 88:815-21. 1999
    ..The performance of this QSAR on two test sets taken from the literature is illustrated and compared with results from other reported computational approaches to log BB prediction...
  94. ncbi Using prime-and-switch phasing to reduce model bias in molecular replacement
    Thomas C Terwilliger
    Bioscience Division, Mail Stop M888, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
    Acta Crystallogr D Biol Crystallogr 60:2144-9. 2004
    ....
  95. ncbi In vitro cytotoxic activity of phenanthroindolizidine alkaloids from Cynanchum vincetoxicum and Tylophora tanakae against drug-sensitive and multidrug-resistant cancer cells
    Dan Staerk
    Department of Medicinal Chemistry, Royal Danish School of Pharmacy, Universitetsparken 2, DK 2100 Copenhagen, Denmark
    J Nat Prod 65:1299-302. 2002
    ..Previously reported adverse side effects of these alkaloids could possibly be overcome by modern tissue-specific drug targeting techniques...
  96. ncbi Synthesis and structure-activity relationship studies of 4-arylthiosemicarbazides as topoisomerase IV inhibitors with Gram-positive antibacterial activity. Search for molecular basis of antibacterial activity of thiosemicarbazides
    Agata Siwek
    Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodźki 4a, 20 093 Lublin, Poland
    Eur J Med Chem 46:5717-26. 2011
    ....
  97. ncbi Structure based drug design of crizotinib (PF-02341066), a potent and selective dual inhibitor of mesenchymal-epithelial transition factor (c-MET) kinase and anaplastic lymphoma kinase (ALK)
    J Jean Cui
    La Jolla Laboratories, Pfizer Worldwide Research and Development, San Diego, California 92121, USA
    J Med Chem 54:6342-63. 2011
    ....
  98. pmc Lipid lateral diffusion in ordered and disordered phases in raft mixtures
    Andrey Filippov
    Department of Biophysical Chemistry, Umea University, SE 901 87 Umea, Sweden
    Biophys J 86:891-6. 2004
    ..This means that on the millisecond timescale fluid, ordered domains are floating around in a sea of faster diffusing lipids, assigned to consist of mainly dioleoylphosphatidylcholine...
  99. pmc Structure-based design, synthesis, evaluation, and crystallographic studies of conformationally constrained Smac mimetics as inhibitors of the X-linked inhibitor of apoptosis protein (XIAP)
    Haiying Sun
    Department of Internal Medicine, University of Michigan, Ann Arbor, Michigan 48109, USA
    J Med Chem 51:7169-80. 2008
    ..Determination of the crystal structure of one potent Smac mimetic, compound 21, in complex with XIAP BIR3 provides the structural basis for its high-affinity binding to XIAP and for the design of highly potent Smac mimetics...
  100. ncbi Structures of the alpha L I domain and its complex with ICAM-1 reveal a shape-shifting pathway for integrin regulation
    Motomu Shimaoka
    The Center for Blood Research, Department of Pathology, Harvard Medical School, Boston, MA 02115, USA
    Cell 112:99-111. 2003
    ..Pulling down on the C-terminal alpha 7 helix with introduced disulfide bonds ratchets the beta 6-alpha 7 loop into three different positions in the closed, intermediate, and open conformations, with a progressive increase in affinity...
  101. ncbi An efficient bicomponent TiO2/SnO2 nanofiber photocatalyst fabricated by electrospinning with a side-by-side dual spinneret method
    Zhaoyang Liu
    School of Civil and Environmental Engineering, Nanyang Technological University, Singapore
    Nano Lett 7:1081-5. 2007
    ..We believe that this versatile approach can be extended to fabricate other novel high-efficiency bicomponent photocatalysts...

Research Grants62

  1. Modular Chimeric Vaccines tailored for malaria parasites
    Alberto Moreno; Fiscal Year: 2010
    ..MCVs will be designed in silico using computer-assisted algorithms to predict molecular conformation and stability characteristics and to induce immune responses to several stages of the parasite life cycle...
  2. Force spectroscopy platform for label free genome sequencing
    DMITRI VEZENOV; Fiscal Year: 2010
    ..1 nm) is recognized as a new "molecular ruler" with which to study changes in molecular conformation. By using optical near field probes, the methods of force spectroscopy can be advanced into techniques ..
  3. Investigation of DnaB helicase loading for initiating DNA replication
    VALERIE LYNN O'SHEA; Fiscal Year: 2011
    ....
  4. Near-Infrared VCD of Chiral Pharmaceuticals
    Laurence Nafie; Fiscal Year: 2004
    ..VCD, will possess the analytical capability to probe enantiomeric purity, absolute configuration, molecular conformation, and particle-size distribution in solids, in final formulated chiral pharmaceuticals, as well as any ..
  5. Tools to Connect Protein Conformations, Dynamics, and Associations
    Daniel Schwartz; Fiscal Year: 2013
    ..microscopy techniques at the solid-aqueous interface that are capable of simultaneously measuring the molecular conformation of an individual Fn molecule and tracking its effect on dynamic processes such as adsorption, diffusion, ..
  6. Single-molecule study of alpha-synuclein structure modulation by interactions
    CRYSTAL ROSE MORAN-GUTIERREZ; Fiscal Year: 2013
    ..It is anticipated that such detailed information about molecular conformation and dynamics will allow for the development of a detailed structural model of a-syn function in normal and ..
  7. SEEKING THE YEAST SPARKING STEROL
    Martin Bard; Fiscal Year: 1991
    ..The elucidation of essential ergosterol biosynthetic steps which may be unique to Candida offers investigators an increased arsenal of strategies to combat fungal pathogens...
  8. MOLECULAR STRUCTURE OF STEROIDS
    William Duax; Fiscal Year: 2001
    ..hormonal steroids and the proteins with which they interact are being undertaken, and correlations between molecular conformation and biological activity are being elucidated...
  9. Ultrasound-enabled two-photon FRET microscopy
    JEROME C MERTZ; Fiscal Year: 2012
    ..We propose to improve FRET signal generation with the use of ultrasound. This will benefit any FRET-based imaging applications, and will be specifically adapted to in-vivo microscopy in thick tissue. ..
  10. New Methodologies for Accelerating Natural Product Discovery
    JOHN ALAN MCLEAN; Fiscal Year: 2012
    ..both mass/charge ratio and gas-phase collision cross- sectional area, which may be directly related to molecular conformation and functionality...
  11. Developing a plectin-1 targeted imaging agent for the detection of pancreatic can
    GREG BRIAN FRALISH; Fiscal Year: 2011
    ..We will do this by chemically synthesizing imaging agents and testing them in mouse models of pancreatic cancer. We will also test whether PET or SPECT imaging has the best characteristics for imaging pancreatic cancer. ..
  12. NORMAL & PATHOLOGICAL ENAMEL MINERALIZATION
    Takaaki Aoba; Fiscal Year: 1993
    ..Efforts will also be made to ascertain the effect of segments on the molecular conformation in solutions and on solid surfaces...
  13. IONOPHORES, TRANSPORT AND MEMBRANE STRUCTURE
    William Duax; Fiscal Year: 1980
    ..spectrum of biological membranes are well defined, there is reason to believe that knowledge of the exact molecular conformation of molecules that act upon and are present in living membranes will provide the key to a full ..
  14. Functional brain imaging by laser-induced PAT
    Lihong Wang; Fiscal Year: 2007
    ..Optical contrast is sensitive to the molecular conformation of biological tissue and is related to certain physiological parameters such as the level of hemoglobin ..
  15. NEONATAL NUTRITION: DEVELOPMENT OF FAT ABSORPTION
    ROGER LESTER; Fiscal Year: 1991
    ..We will perform a series of studies to begin to define the biosynthetic pathways of short-chain bile acid formation. Finally, we will further explore the role of glucuronidation in bile acid metabolism...
  16. BILIRUBIN ENCEPHALOPATHY: ROLE OF MONOVALENT ANION
    Richard Wennberg; Fiscal Year: 1992
    ..We hypothesize that early bilirubin toxicity may be reversed by increasing brain pH, thus promoting dissociation of bilirubin-membrane complexes...
  17. EARLY NEPHROPATHY IN NIDDM
    Bryan Myers; Fiscal Year: 2003
    ..abstract_text> ..
  18. STRUCTURE-FUNCTION RELATIONSHIP OF HEMOGLOBIN A
    Ali Mansouri; Fiscal Year: 1980
    ..most of the IHP inhibitory effect on the oxidation of hemoglobin by nitrites is due to the shift of the molecular conformation towards T, not all of its effect can be explained in this fashion...
  19. Purchase of a 700MHz NMR Spectrometer for Liquid Applications
    John Montgomery; Fiscal Year: 2009
    ....
  20. MOLECULAR CONFORMATION, COMPARISON AND INTERACTION
    Michael Connolly; Fiscal Year: 1991
    ..The small molecule comparison method should help in rational drug design...
  21. STRUCTURE/FUNCTION OF POLAR LIPIDS IN HUMAN SKIN
    DONALD DOWNING; Fiscal Year: 2000
    ..The second specific aim is to determine the molecular conformation of involucrin that enables this corneocyte envelope surface protein to support the organized lipid ..
  22. CHORIONIC GONADOTROPIN CHEMISTRY/REPRODUCTIVE BIOLOGY
    Robert Canfield; Fiscal Year: 1980
    ..Such antibodies may also be used to detect changes in molecular conformation when the hormone's subunits combine with each other or to map the exposed surface when the hormone is ..
  23. Low Coherence Enhanced Backscattering Tomography
    Min Xu; Fiscal Year: 2009
    ..At the same time, low-order scattering light is sensitive to the microarchitecture and the molecular conformation of biological tissues, relating to physiological states such as the morphological alteration due to ..
  24. ANS AND TRYPTOPHAN PHOTOPHYSICS: SUPERSONIC JET STUDIES
    Mark Sulkes; Fiscal Year: 1993
    ..In tryptophan further attention must be given to molecular conformation and solvent effects on amino/carboxyl groups while in ANS specific size solvent clusters may be important...
  25. VIBRATIONAL CIRCULAR DICHROISM STUDIES
    Prasad Polavarapu; Fiscal Year: 1992
    ..For biologically important molecules, the relations between far infrared VCD spectra and molecular stereochemistry will be explored. The analytical application of VCD spectroscopy in the life sciences can thus be established...
  26. LHRH SYNTHETIC PEPTIDE VACCINE FOR PROSTATE CANCER
    CONNIE FINSTAD; Fiscal Year: 2003
    ..This molecular conformation produces a potent B cell response and anti- LHRH antibodies in sufficiently high titer to neutralize ..
  27. LHRH SYNTHETIC PEPTIDE VACCINE FOR PROSTATE CANCER
    CONNIE FINSTAD; Fiscal Year: 1999
    ..This molecular conformation produces a potent B cell response and anti- LHRH antibodies in sufficiently high titer to neutralize ..
  28. RADICAL ION REACTION
    STEPHEN NELSEN; Fiscal Year: 1980
    ..The influence of molecular conformation on intramolecular interactions in diamagnetic species and radical ions is being studied using a wide range ..
  29. Nano Accordions for Probing Biomolecular Interactions
    Alexander Li; Fiscal Year: 2007
    ..b>Molecular conformation changes will exert forces on the accordion, thereby tuning the fluorescent emission colors...
  30. COMPACT RAMAN OPTICAL ACTIVITY INSTRUMENT
    Kevin Spencer; Fiscal Year: 1992
    ..is to develop an analytical instrument which will allow rapid determination of enantiomeric purity and/or molecular conformation. The determination of enantiomeric purity is important since the efficacy of some chiral drugs is ..
  31. Gastrointestinal Physiology of PYY--Role of 3D Structure
    Joseph Reeve; Fiscal Year: 2005
    ..structure change (formation of a disulfide bond in [Cys6,Cys23}PYY) produced a dramatic alteration in molecular conformation and a 33-fold decrease in Y1 receptor binding from the non-cross linked form...
  32. SYNTHESIS OF DNA-BINDING PROTEIN MIMICS
    Robert Armstrong; Fiscal Year: 1992
    ..of substrates capable of recognizing DNA with a high degree of specificity for base-pair sequence and molecular conformation. The goal is to define the minimum requirements for DNA-binding proteins to recognize a specific base-pair ..
  33. SPECIFIC PROBES FOR THE ER HORMONE BINDING DOMAIN
    Robert Hanson; Fiscal Year: 2002
    ..the synthesis of four selected series of high affinity estradiols, 2). the determination of their molecular conformation, 3). the determination of receptor affinity and activity, 4)...
  34. DETERMINATION OF CELL SURVIVAL FROM DNA PARAMETERS
    Christopher Lange; Fiscal Year: 1992
    ..The second point will be the determination of a general method for the determination of the D37, DSB and molecular conformation by the use of VE...
  35. CONFORMATIONAL AND OPTICAL PROPERTIES OF POLYPEPTIDES
    Leo Mandelkern; Fiscal Year: 1980
    ..the trans-cis isomerization can be easily accomplished and quantitatively determined and its influence on molecular conformation assessed...
  36. Enabling Technologies for Combinatorial Chemistry
    K Nicolaou; Fiscal Year: 2005
    ..abstract_text> ..
  37. TOTAL SYNTHESIS OF AZADIRACHTIN
    K Nicolaou; Fiscal Year: 2008
    ..The proposed work is expected to impact the general areas of pharmaceutical and agricultural research, and infectious diseases in particular, through discoveries in synthetic organic chemistry and chemical biology. ..
  38. TOTAL SYNTHESIS OF NATURAL PRODUCTS
    K Nicolaou; Fiscal Year: 2002
    ..3] sigmatropic rearrangement and a radical based ring closure to form the bicyclic skeleton. ..
  39. TOTAL SYNTHESIS OF APOPTOLIDIN
    K Nicolaou; Fiscal Year: 2004
    ..The proposed work is expected to have significant impact in the area of cancer chemotherapy and should provide enabling technologies and tools for biology and medicine. ..
  40. SYNTHESIS OF ANTICANCER AGENTS
    K C Nicolaou; Fiscal Year: 2010
    ..abstract_text> ..
  41. Strategies for the Syntheses of Bioactive Targets
    Stephen Martin; Fiscal Year: 2010
    ..Secondly, the targets we have identified have significant potential as leads for the development of novel anticancer agents having improved biological profiles. ..
  42. CHEMICAL SYNTHESIS OF NOVEL NATURAL PRODUCTS
    David Williams; Fiscal Year: 2009
    ..Daphnicyclidin A. This recent discovery has revealed a new molecular architecture which exhibits significant antitumor activity. Our research will investigate strategies for chemical synthesis of these complex polycyclic systems. ..
  43. New Methodology for Indole Alkaloid Syntheses
    Ken S Feldman; Fiscal Year: 2010
    ..The use of a new variant of the Pummerer reaction to control both oxidation level and reaction site within the indole nucleus forms the basis of this chemistry. ..
  44. Diffraction Methods in Structural Biology 2008 Gordon Research Conference
    Paul Adams; Fiscal Year: 2008
    ..There is a growing recognition that the use of such complementary techniques highly benefits the study of the increasingly complex assemblies of biological molecules now under investigation. [unreadable] [unreadable] [unreadable]..
  45. X-Ray Crystallographic Studies of N4 RNA Polymerases
    Katsuhiko Murakami; Fiscal Year: 2008
    ..These studies will provide insights into the mechanism of transcription of the T7 bacteriophage-like single-subunit RNAP family, and specifically those enzymes in the family that require accessory factors. ..
  46. Synthesis of the myrmicarin family of natural products
    Scott Snyder; Fiscal Year: 2005
    ....
  47. 2006 Diffraction Methods in Structual Biology Conference
    Paul Adams; Fiscal Year: 2006
    ..Junior participation will be encouraged with time for discussion after talks and a session devoted to talks selected from the poster-presentations. [unreadable] [unreadable] [unreadable] [unreadable]..
  48. STRUCTURAL THERMODYNAMICS OF HUMAN APOLIPOPROTEIN C 1
    Olga Gursky; Fiscal Year: 2002
    ....
  49. Molecular Biology of Insulin- Receptor Interactions
    Jonathan Whittaker; Fiscal Year: 2007
    ..abstract_text> ..
  50. LIPID CONTROL OF MEMBRANE PROTEIN ORGANIZATION
    Richard Mendelsohn; Fiscal Year: 2007
    ..Finally, the sensitivity of vibrational spectra to molecular structure will be used to map the effects of penetration enhancers on lipid conformation and protein secondary structure. [unreadable] [unreadable]..
  51. Chemokine receptor CCR5 antagonists as novel anti-HIV agents
    Yan Zhang; Fiscal Year: 2007
    ..unreadable] [unreadable] [unreadable]..
  52. Chemical and Biological Studies on Biaryl Phenolics
    Ken Feldman; Fiscal Year: 2005
    ..The search for selective 20S proteosome inhibitors among the Ntn-type proteases will be advanced by these investigations. ..
  53. Conference on Wiring and Plasticity of Nervous Systems
    Thomas Pollard; Fiscal Year: 2002
    ..We are confident that mutually beneficial insights will emerge from learning about each others work. ..
  54. PATHOPHYSIOLOGICAL ROLE OF 12-R-LIPOXYGENASE
    ALAN BRASH; Fiscal Year: 2002
    ..abstract_text> ..
  55. SYNTHESIS OF THE TEDANOLIDES, CYTOTOXIC POLYPROPIONATES
    Michael Jung; Fiscal Year: 2003
    ....
  56. Alkynyliodonium Salts and Derived Diyls in Synthesis
    Ken Feldman; Fiscal Year: 2009
    ..abstract_text> ..
  57. Identification of Anti-Viral Compounds from Plants
    Shiyou Li; Fiscal Year: 2005
    ..abstract_text> ..
  58. INTERESTING BIOACTIVE SUBSTANCES
    David Williams; Fiscal Year: 2006
    ..The selective synthesis of contiguous stereotriads will advance basic methodology for asymmetric conjugate additions. ..
  59. Studies of Molecular Recognition in Biological Systems
    Stephen Martin; Fiscal Year: 2010
    ..Such tools are indispensable to medicinal chemists as they optimize ligand binding affinities and transform novel leads into selective and potent therapeutic agents to treat diseases. ..
  60. NOVEL OXYGENATIONS OF ARACHIDONIC ACID
    ALAN BRASH; Fiscal Year: 2006
    ..These studies will develop new insights into the biochemistry of mammalian cyclooxygenases and as a consequence have practical benefits in development of therapeutics. ..
  61. Ligand-Receptor Interactions in the TGF-beta Superfamily
    Andrew Hinck; Fiscal Year: 2009
    ..abstract_text> ..