Hwangseo Park

Summary

Affiliation: Sejong University
Country: Korea

Publications

  1. doi request reprint Structure-based virtual screening approach to identify novel classes of Cdc25B phosphatase inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 19:4372-5. 2009
  2. doi request reprint Virtual screening and biochemical evaluation to identify new inhibitors of mammalian target of rapamycin (mTOR)
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea Electronic address
    Bioorg Med Chem Lett 24:835-8. 2014
  3. pmc Identification of novel PTPRQ phosphatase inhibitors based on the virtual screening with docking simulations
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    Theor Biol Med Model 10:49. 2013
  4. doi request reprint Identification of potent VHZ phosphatase inhibitors with structure-based virtual screening
    Hwangseo Park
    Sejong University, Seoul, Korea
    J Biomol Screen 18:226-31. 2013
  5. pmc New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms
    Hwanho Choi
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul, 143 747, Korea
    J Cheminform 5:8. 2013
  6. doi request reprint Homology modeling and virtual screening approaches to identify potent inhibitors of slingshot phosphatase 1
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul, South Korea
    J Mol Graph Model 39:65-70. 2013
  7. doi request reprint Discovery of MEK/PI3K dual inhibitor via structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul, Republic of Korea
    Bioorg Med Chem Lett 22:4946-50. 2012
  8. doi request reprint Structure-based de novo design of Eya2 phosphatase inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    J Mol Graph Model 38:382-8. 2012
  9. doi request reprint Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul, Republic of Korea
    Bioorg Med Chem Lett 22:6333-7. 2012
  10. doi request reprint Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Kwangjin ku, Seoul, Korea
    J Comput Aided Mol Des 26:983-92. 2012

Collaborators

Detail Information

Publications54

  1. doi request reprint Structure-based virtual screening approach to identify novel classes of Cdc25B phosphatase inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 19:4372-5. 2009
    ..Structural features relevant to the interactions of the newly identified inhibitors with the active-site residues of Cdc25B are also discussed in detail...
  2. doi request reprint Virtual screening and biochemical evaluation to identify new inhibitors of mammalian target of rapamycin (mTOR)
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea Electronic address
    Bioorg Med Chem Lett 24:835-8. 2014
    ..Structural features relevant to the stabilization of the inhibitors in the ATP-binding site of mTOR are addressed in detail...
  3. pmc Identification of novel PTPRQ phosphatase inhibitors based on the virtual screening with docking simulations
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    Theor Biol Med Model 10:49. 2013
    ..Structural features relevant to the stabilization of the inhibitors in the active site of PTPRQ are addressed in detail. ..
  4. doi request reprint Identification of potent VHZ phosphatase inhibitors with structure-based virtual screening
    Hwangseo Park
    Sejong University, Seoul, Korea
    J Biomol Screen 18:226-31. 2013
    ..Structural features relevant to the stabilization of the newly identified inhibitors in the active site of VHZ are discussed in detail...
  5. pmc New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms
    Hwanho Choi
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul, 143 747, Korea
    J Cheminform 5:8. 2013
    ..88 and 0.85 for training and test sets, respectively. The present solvation model is thus expected to be useful for estimating the solvation free energies of organic molecules...
  6. doi request reprint Homology modeling and virtual screening approaches to identify potent inhibitors of slingshot phosphatase 1
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul, South Korea
    J Mol Graph Model 39:65-70. 2013
    ..Structural features relevant to the stabilization of the inhibitors in the active site of SSH1 are discussed in detail...
  7. doi request reprint Discovery of MEK/PI3K dual inhibitor via structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul, Republic of Korea
    Bioorg Med Chem Lett 22:4946-50. 2012
    ..Structural features relevant to the stabilization of the dual inhibitor in the ATP-binding sites of MEK1 and PI3Kα are addressed in detail...
  8. doi request reprint Structure-based de novo design of Eya2 phosphatase inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    J Mol Graph Model 38:382-8. 2012
    ..Structural features relevant to the stabilization of the identified inhibitors in the active site of Eya2 phosphatase are discussed in detail...
  9. doi request reprint Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul, Republic of Korea
    Bioorg Med Chem Lett 22:6333-7. 2012
    ..Structural features relevant to the stabilization of the newly identified inhibitors in the active site of PTPσ are discussed in detail...
  10. doi request reprint Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Kwangjin ku, Seoul, Korea
    J Comput Aided Mol Des 26:983-92. 2012
    ..This differential binding mode may serve as key information for designing new common inhibitors of the wild type and T315I mutant of BCR-ABL...
  11. doi request reprint Identification of novel inhibitors of tropomyosin-related kinase A through the structure-based virtual screening with homology-modeled protein structure
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    J Chem Inf Model 51:2986-93. 2011
    ....
  12. doi request reprint Identification of novel inhibitors of extracellular signal-regulated kinase 2 based on the structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 18:5372-6. 2008
    ..Structural features relevant to the stabilizations of the newly identified inhibitors in the ATP-binding site of ERK2 are discussed in detail...
  13. doi request reprint Structure-based de novo design and biochemical evaluation of novel Cdc25 phosphatase inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 19:4330-4. 2009
    ..The differences in binding modes of the identified inhibitors in the active sites of Cdc25A and B are addressed in detail...
  14. doi request reprint Free energy perturbation approach for the rational engineering of the antibody for human hepatitis B virus
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    J Mol Graph Model 29:643-9. 2011
    ..Discussed in detail are the differences in the structural features of antibody-antigen interactions between the wild-type and the mutant antibodies that are responsible for the change in binding affinities for the antigen...
  15. doi request reprint A structure-based virtual screening approach toward the discovery of histone deacetylase inhibitors: identification of promising zinc-chelating groups
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    ChemMedChem 5:591-7. 2010
    ..Interactions with the HDAC1 active site residues responsible for stabilizing these new inhibitors are addressed in detail...
  16. doi request reprint Force field design and molecular dynamics simulations of factor-inhibiting HIF-1 and its complex with known inhibitors: implications for rational inhibitor design
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    J Mol Graph Model 29:221-8. 2010
    ..This indicates that the D-enantiomeric side-chain phenyl group of NODP should play an essential role in potent and selective inhibition of FIH1...
  17. doi request reprint Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Kunja Dong, Kwangjin ku, Seoul, Korea
    J Comput Aided Mol Des 25:469-75. 2011
    ..Structural features relevant to the stabilization of the inhibitors in the active site of MKP-1 are discussed in detail...
  18. doi request reprint Structure-based virtual screening approach to the discovery of novel inhibitors of eyes absent 2 phosphatase with various metal chelating moieties
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    Chem Biol Drug Des 78:642-50. 2011
    ..The interactions with the amino acid residues responsible for the stabilizations of the inhibitors in the active site of Eya2 are addressed in detail...
  19. doi request reprint Identification of novel BRAF kinase inhibitors with structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 21:5753-6. 2011
    ..Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of BRAF are discussed in detail...
  20. doi request reprint Nocodazole is a High-Affinity Ligand for the Cancer-Related Kinases ABL, c-KIT, BRAF, and MEK
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747 Korea
    ChemMedChem 7:53-6. 2012
    ..These experimental and computational findings may provide insight into the design of new and potent inhibitors of common kinases based on the nocodazole scaffold...
  21. doi request reprint Discovery of novel Cdc25 phosphatase inhibitors with micromolar activity based on the structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    J Med Chem 51:5533-41. 2008
    ..The differences in binding modes of the identified inhibitors in the active sites of Cdc25A and B are discussed in detail...
  22. doi request reprint Discovery and biological evaluation of novel alpha-glucosidase inhibitors with in vivo antidiabetic effect
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 18:3711-5. 2008
    ..Structural features relevant to the interactions of the newly identified inhibitors with the active site residues of alpha-glucosidase are discussed in detail...
  23. doi request reprint Toward the virtual screening of Cdc25A phosphatase inhibitors with the homology modeled protein structure
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    J Mol Model 14:833-41. 2008
    ....
  24. ncbi request reprint Critical assessment of the automated AutoDock as a new docking tool for virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul 143 747, Korea
    Proteins 65:549-54. 2006
    ..These results exemplify the usefulness of the automated AutoDock as a new promising tool in structure-based virtual screening...
  25. ncbi request reprint Cubic equation governing the outer-region dielectric constant of globular proteins
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    Phys Rev E Stat Nonlin Soft Matter Phys 75:021916. 2007
    ....
  26. ncbi request reprint Discovery of novel alpha-glucosidase inhibitors based on the virtual screening with the homology-modeled protein structure
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem 16:284-92. 2008
    ..Structural features relevant to the interactions of the newly identified inhibitors with the active site residues of alpha-glucosidase are discussed in detail...
  27. doi request reprint Discovery of VHR phosphatase inhibitors with micromolar activity based on structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    ChemMedChem 3:877-80. 2008
  28. doi request reprint Discovery of novel PRL-3 inhibitors based on the structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 18:2250-5. 2008
    ..Structural features relevant to the interactions of the newly identified inhibitors with the amino acid residues in the active site and the peripheral binding site of PRL-3 are discussed in detail...
  29. doi request reprint Structure-based virtual screening approach to the discovery of novel inhibitors of factor-inhibiting HIF-1: identification of new chelating groups for the active-site ferrous ion
    Sungmin Ko
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem 17:7769-74. 2009
    ..The interactions with the amino acid residues responsible for the stabilizations of the inhibitors in the active site are addressed in detail...
  30. doi request reprint Structure-based virtual screening approach to the discovery of p38 MAP kinase inhibitors
    Hwanho Choi
    Department of Bioscience and Biotechnology, Sejong University, Seoul, Republic of Korea
    Bioorg Med Chem Lett 22:2195-9. 2012
    ..Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of p38 MAPK are addressed in detail...
  31. doi request reprint Nanosecond molecular dynamics simulations of Cdc25B and its complex with a 1,4-naphthoquinone inhibitor: implications for rational inhibitor design
    Sungmin Ko
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    J Mol Graph Model 27:13-9. 2008
    ..This result supports the previous experimental implication that the possession of a single hydroxyl group is sufficient for the inhibitory activity of 1,4-naphthoquinone inhibitors...
  32. ncbi request reprint A novel class of Hsp90 inhibitors isolated by structure-based virtual screening
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Gwangjin gu, Seoul, Republic of Korea
    Bioorg Med Chem Lett 17:6345-9. 2007
    ..The structural features responsible for a tight binding of the inhibitors in the active site of Hsp90 are discussed in detail...
  33. doi request reprint New angle-dependent potential energy function for backbone-backbone hydrogen bond in protein-protein interactions
    Hwanho Choi
    Department of Bioscience and Biotechnology, Sejong University, 98, Kunja Dong, Kwangjin ku, Seoul 143 747, Korea
    J Comput Chem 31:897-903. 2010
    ..The new HB potential function also compares well with the knowledge-based potential derived by applying Boltzmann statistics for a variety of protein-protein complexes in protein data bank...
  34. doi request reprint Structure-based virtual screening approach to the discovery of phosphoinositide 3-kinase alpha inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 21:2021-4. 2011
    ..Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of PI3Kα are addressed in detail...
  35. doi request reprint Structure-based virtual screening approach to identify novel classes of PTP1B inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul, Republic of Korea
    Eur J Med Chem 44:3280-4. 2009
    ..Structural features relevant to the interactions of the newly identified inhibitors with the active-site residues of PTP1B are discussed in detail...
  36. doi request reprint Extended solvent-contact model for protein solvation: test cases for dipeptides
    Hwanho Choi
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    J Mol Graph Model 42:50-9. 2013
    ..Therefore, the optimized solvation free energy function is expected to be useful for examining the structural and energetic features of proteins in aqueous solution...
  37. doi request reprint Extended Morse function model for angle-dependent hydrogen bond in protein-protein interactions
    Hwanho Choi
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    J Phys Chem B 114:2980-7. 2010
    ..82 to 0.85. This agreement indicates the suitability of the new energy functions as a potential function for HB in modeling the protein-protein interactions...
  38. doi request reprint Discovery of the inhibitors of tumor necrosis factor alpha with structure-based virtual screening
    Hwanho Choi
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 20:6195-8. 2010
    ..The interactions of the identified inhibitors in the binding site of TNF-α dimer are addressed in detail to understand the mechanisms for the stabilization of the inactive dimeric form of TNF-α...
  39. doi request reprint Structure-based virtual screening approach to the discovery of novel PTPMT1 phosphatase inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 22:1271-5. 2012
    ..Structural features relevant to the stabilization of the newly identified inhibitors in the active site of PTPMT1 are addressed in detail...
  40. ncbi request reprint Prediction of molecular solvation free energy based on the optimization of atomic solvation parameters with genetic algorithm
    Hongsuk Kang
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
    J Chem Inf Model 47:509-14. 2007
    ..Overall, the results indicate that the improved solvent contact model with the newly developed atomic parameters would be a useful tool for rapid calculation of molecular solvation free energies in aqueous solution...
  41. ncbi request reprint Fluorinated NSC as a Cdc25 inhibitor
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 17:2351-4. 2007
    ..We report on the fluorinated form of NSC 95397 as a Cdc25B inhibitor, which is predicted to be only an arylator of cysteine-containing proteins, without generating reactive oxygen species...
  42. doi request reprint Diffusion-influenced reactions involving a reactant with two active sites
    Aeri Kang
    Department of Chemistry, Seoul National University, Seoul, Republic of Korea
    J Chem Phys 130:094507. 2009
    ..We also present an efficient Brownian dynamics method for calculating the time-dependent rate coefficient, which is applicable when the reactants involve multiple active sites...
  43. doi request reprint Discovery of Picomolar ABL Kinase Inhibitors Equipotent for Wild Type and T315I Mutant via Structure-Based de Novo Design
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, Seoul 143 747, Korea
    J Am Chem Soc 135:8227-37. 2013
    ....
  44. doi request reprint Structure-based de novo design and biochemical evaluation of novel BRAF kinase inhibitors
    Hwangseo Park
    Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Republic of Korea
    Bioorg Med Chem Lett 22:1027-30. 2012
    ..Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of BRAF are discussed in detail...
  45. ncbi request reprint Determination of the active site protonation state of beta-secretase from molecular dynamics simulation and docking experiment: implications for structure-based inhibitor design
    Hwangseo Park
    School of Chemistry and Molecular Engineering, and Center for Molecular Catalysis, Seoul National University, Seoul 151 747, South Korea
    J Am Chem Soc 125:16416-22. 2003
    ..This may be a key piece of information for the structure-based design/discovery of new inhibitor drugs...
  46. ncbi request reprint Loop flexibility and solvent dynamics as determinants for the selective inhibition of cyclin-dependent kinase 4: comparative molecular dynamics simulation studies of CDK2 and CDK4
    Hwangseo Park
    School of Chemistry and Molecular Engineering, Seoul National University, Seoul 151 747, Korea
    Chembiochem 5:1662-72. 2004
    ....
  47. ncbi request reprint Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilis
    Hwangseo Park
    Department of Chemistry, 104 Chemistry Building, Pennsylvania State University, University Park, Pennsylvania 16802 6300, USA
    J Am Chem Soc 127:4232-41. 2005
    ....
  48. ncbi request reprint Homology modeling, force field design, and free energy simulation studies to optimize the activities of histone deacetylase inhibitors
    Hwangseo Park
    School of Chemistry and Molecular Engineering, and Center for Molecular Catalysis, Seoul National University, Seoul 151 747, Korea
    J Comput Aided Mol Des 18:375-88. 2004
    ....
  49. ncbi request reprint Force field design and molecular dynamics simulations of the carbapenem- and cephamycin-resistant dinuclear zinc metallo-beta-lactamase from Bacteroides fragilis and its complex with a biphenyl tetrazole inhibitor
    Hwangseo Park
    Department of Chemistry, Pennsylvania State University, 104 Chemistry Building, University Park, PA 16802 6300, USA
    J Med Chem 48:1630-7. 2005
    ....
  50. ncbi request reprint Prediction of the mutation-induced change in thermodynamic stabilities of membrane proteins from free energy simulations
    Hwangseo Park
    School of Chemistry and Molecular Engineering, Seoul National University, Korea
    Biophys Chem 114:191-7. 2005
    ..The present computational strategy is expected to find its way as a useful tool for assessing the relative stability of a mutant MP with respect to its wild type in solution...
  51. ncbi request reprint Molecular dynamics and quantum chemical studies on the catalytic mechanism of Delta5-3-ketosteroid isomerase: the catalytic diad versus the cooperative hydrogen bond mechanism
    Hwangseo Park
    152 Davey Laboratory, Department of Chemistry, Pennsylvania State University, University Park, PA 16802 6300, USA
    J Am Chem Soc 125:901-11. 2003
    ..This hypothesis is supported by the ab initio calculations which indicate that the CH intermediate is more stable than the CD one by approximately 6.3 kcal/mol...
  52. ncbi request reprint Peptide-cleaving catalyst selective for peptide deformylase
    Pil Seok Chae
    Department of Chemistry, Seoul National University, Seoul 151 747, Korea
    J Am Chem Soc 127:2396-7. 2005
    ..The catalyst cleaved the polypeptide backbone of PDF at Gln(152)-Arg(153). Docking simulations suggested multiple modes of interactions in the complex formed between the catalyst and PDF...
  53. ncbi request reprint Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitors
    Hwangseo Park
    School of Chemistry and Molecular Engineering, and Center for Molecular Catalysis, Seoul National University, Seoul 151 747, South Korea
    J Comput Aided Mol Des 19:17-31. 2005
    ....
  54. ncbi request reprint Structural and dynamical basis of broad substrate specificity, catalytic mechanism, and inhibition of cytochrome P450 3A4
    Hwangseo Park
    Department of Chemistry, Seoul National University, Seoul 151 747, South Korea
    J Am Chem Soc 127:13634-42. 2005
    ..The structural and dynamic features of the CYP3A4-progesterone complex indicate that the oxidative degradation of progesterone occurs through hydroxylation at the C16 position by the reactive oxygen coordinated to the heme iron...