Hwangseo Park

Summary

Affiliation: Seoul National University
Country: Korea

Publications

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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

Collaborators

Detail Information

Publications21

  1. 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...
  2. 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...
  3. 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
    ....
  4. 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
    ....
  5. 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
    ....
  6. 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...
  7. 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...
  8. 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...
  9. 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...
  10. 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
  11. 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
    ....
  12. 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...
  13. 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...
  14. 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...
  15. 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...
  16. 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...
  17. 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
    ....
  18. 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
    ....
  19. 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...
  20. 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
    ....
  21. 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...