Research Topics
| Sergio A HassanSummaryAffiliation: National Institutes of Health Country: USA Publications
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Detail Information
Publications
Effects of electric fields on proton transport through water chainsSergio A Hassan
Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
J Chem Phys 124:204510. 2006..The implications of these observations on PT in biomolecular systems and its control by external perturbing fields are discussed...- Amino acid side chain interactions in the presence of saltsSergio A Hassan
Center for Molecular Modeling, Division of Computational Bioscience, National Institutes of Health, U S Department of Health and Human Services, Bethesda, Maryland 20892, USA
J Phys Chem B 109:21989-96. 2005..The implications of these findings in protein/ligand (noncovalent) association/dissociation mechanisms are briefly discussed... - Morphology of ion clusters in aqueous electrolytesSergio A Hassan
Center for Molecular Modeling, DCB CIT National Institutes of Health, Bethesda, Maryland 20892, USA
Phys Rev E Stat Nonlin Soft Matter Phys 77:031501. 2008..Dipole moment distributions show characteristic peaks in the approximately 10-60 debye range that reflect conformational preferences modulated by electrostatic and liquid-structure forces... - Water-exclusion and liquid-structure forces in implicit solvationSergio A Hassan
Center for Molecular Modeling, DCB CIT, National Institutes of Health, US DHHS, Bethesda, Maryland 20892, United States
J Phys Chem B 115:14668-82. 2011..The current implementation is ~1.5 times slower than the gas-phase force field and exhibits good parallel performance... - Computer simulation of ion cluster speciation in concentrated aqueous solutions at ambient conditionsSergio A Hassan
Center for Molecular Modeling, Division of Computational Bioscience, CIT National Institutes of Health, U S DHHS, Bethesda, MD 20892, USA
J Phys Chem B 112:10573-84. 2008..The effects of electrostatics on cluster speciation and morphology are discussed based on results from a set of simulations carried out with the ionic charges removed... - Liquid-structure forces and electrostatic modulation of biomolecular interactions in solutionSergio A Hassan
Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
J Phys Chem B 111:227-41. 2007..Possible refinements based on an improved treatment of molecular correlations are discussed... 
Computer simulation of protein-ligand interactions: challenges and applicationsSergio A Hassan
Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health/DHHS, Bethesda, MD 20892, USA
Methods Mol Biol 305:451-92. 2005..The results of these relatively simple conformational searches underscore the importance of incorporating protein flexibility in simulations of protein-ligand interactions, even in the context of relatively rigid binding pockets...- Microscopic mechanism of nanocrystal formation from solution by cluster aggregation and coalescenceSergio A Hassan
Center for Molecular Modeling, DCB CIT, NIH, U S DHHS, Bethesda, Maryland 20892, USA
J Chem Phys 134:114508. 2011..The mechanism identified shares common features with nucleation of solids from the melt and of liquid droplets from the vapor... - Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fieldsSergio A Hassan
Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
J Chem Phys 137:074102. 2012..Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response... - Long dynamics simulations of proteins using atomistic force fields and a continuum representation of solvent effects: calculation of structural and dynamic propertiesXianfeng Li
Department of Physiology and Biophysics, Weill Medical College, Cornell University, New York, New York, USA
Proteins 60:464-84. 2005.... - Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentialsSergio A Hassan
Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York, NY 10029, USA
Proteins 51:109-25. 2003..It is suggested that the present approach could form the basis for the development of a reliable and general continuum approach for use in molecular biology, and directions are outlined for attaining this long-term goal... - A critical analysis of continuum electrostatics: the screened Coulomb potential--implicit solvent model and the study of the alanine dipeptide and discrimination of misfolded structures of proteinsSergio A Hassan
Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York, New York 10029-6574, USA
Proteins 47:45-61. 2002..In all cases the SCP--ISM discriminated well the native structures of the proteins, and the best-predicted structures were always near-native (cRMSD approximately 2 A)... - Ab initio computational modeling of loops in G-protein-coupled receptors: lessons from the crystal structure of rhodopsinErnest L Mehler
Department of Physiology and Biophysics, Weill Medical College of Cornell University, New York, New York 10021, USA
Proteins 64:673-90. 2006..Because this problem will likely appear whenever parts of the structural information are missing, possible solutions are discussed...