Research Topics
| Hwangseo ParkSummaryAffiliation: Sejong University Country: Korea Publications
| Collaborators
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Detail Information
Publications
Structure-based virtual screening approach to identify novel classes of Cdc25B phosphatase inhibitorsHwangseo 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...- Identification of potent VHZ phosphatase inhibitors with structure-based virtual screeningHwangseo 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... 
New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation termsHwanho 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...- Homology modeling and virtual screening approaches to identify potent inhibitors of slingshot phosphatase 1Hwangseo 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... - Discovery of MEK/PI3K dual inhibitor via structure-based virtual screeningHwangseo 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... - Structure-based de novo design of Eya2 phosphatase inhibitorsHwangseo 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... - Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screeningHwangseo 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... - Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screeningHwangseo 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... - Identification of novel inhibitors of tropomyosin-related kinase A through the structure-based virtual screening with homology-modeled protein structureHwangseo 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.... - Discovery and biological evaluation of novel alpha-glucosidase inhibitors with in vivo antidiabetic effectHwangseo 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... - Discovery of novel Cdc25 phosphatase inhibitors with micromolar activity based on the structure-based virtual screeningHwangseo 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... - Identification of novel inhibitors of extracellular signal-regulated kinase 2 based on the structure-based virtual screeningHwangseo 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... - Structure-based de novo design and biochemical evaluation of novel Cdc25 phosphatase inhibitorsHwangseo 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... - A structure-based virtual screening approach toward the discovery of histone deacetylase inhibitors: identification of promising zinc-chelating groupsHwangseo 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... - Force field design and molecular dynamics simulations of factor-inhibiting HIF-1 and its complex with known inhibitors: implications for rational inhibitor designHwangseo 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... - Free energy perturbation approach for the rational engineering of the antibody for human hepatitis B virusHwangseo 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... - Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screeningHwangseo 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... - Structure-based virtual screening approach to the discovery of novel inhibitors of eyes absent 2 phosphatase with various metal chelating moietiesHwangseo 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... - Identification of novel BRAF kinase inhibitors with structure-based virtual screeningHwangseo 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... - Toward the virtual screening of Cdc25A phosphatase inhibitors with the homology modeled protein structureHwangseo Park
Department of Bioscience and Biotechnology, Sejong University, 98 Kunja dong, Kwangjin ku, Seoul 143 747, Korea
J Mol Model 14:833-41. 2008.... 
Critical assessment of the automated AutoDock as a new docking tool for virtual screeningHwangseo 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...- Cubic equation governing the outer-region dielectric constant of globular proteinsHwangseo 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.... - Nocodazole is a High-Affinity Ligand for the Cancer-Related Kinases ABL, c-KIT, BRAF, and MEKHwangseo 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... - Discovery of novel alpha-glucosidase inhibitors based on the virtual screening with the homology-modeled protein structureHwangseo 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... - Discovery of VHR phosphatase inhibitors with micromolar activity based on structure-based virtual screeningHwangseo Park
Department of Bioscience and Biotechnology, Sejong University, 98 Kunja-dong, Kwangjin-Ku, Seoul 143-747, Korea
ChemMedChem 3:877-80. 2008 - Discovery of novel PRL-3 inhibitors based on the structure-based virtual screeningHwangseo 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... - 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 ionSungmin 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... - Structure-based virtual screening approach to the discovery of p38 MAP kinase inhibitorsHwanho 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... - Nanosecond molecular dynamics simulations of Cdc25B and its complex with a 1,4-naphthoquinone inhibitor: implications for rational inhibitor designSungmin 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... - A novel class of Hsp90 inhibitors isolated by structure-based virtual screeningHwangseo 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... - Structure-based virtual screening approach to identify novel classes of PTP1B inhibitorsHwangseo 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... - New angle-dependent potential energy function for backbone-backbone hydrogen bond in protein-protein interactionsHwanho 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... - Structure-based virtual screening approach to the discovery of phosphoinositide 3-kinase alpha inhibitorsHwangseo 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... - Extended Morse function model for angle-dependent hydrogen bond in protein-protein interactionsHwanho 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... - Discovery of the inhibitors of tumor necrosis factor alpha with structure-based virtual screeningHwanho 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... - Structure-based virtual screening approach to the discovery of novel PTPMT1 phosphatase inhibitorsHwangseo 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... - Prediction of molecular solvation free energy based on the optimization of atomic solvation parameters with genetic algorithmHongsuk 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... - Fluorinated NSC as a Cdc25 inhibitorHwangseo 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... - Diffusion-influenced reactions involving a reactant with two active sitesAeri 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... - Structure-based de novo design and biochemical evaluation of novel BRAF kinase inhibitorsHwangseo 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... - Extended solvent-contact model for protein solvation: Test cases for dipeptidesHwanho 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... - Determination of the active site protonation state of beta-secretase from molecular dynamics simulation and docking experiment: implications for structure-based inhibitor designHwangseo 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... - Loop flexibility and solvent dynamics as determinants for the selective inhibition of cyclin-dependent kinase 4: comparative molecular dynamics simulation studies of CDK2 and CDK4Hwangseo Park
School of Chemistry and Molecular Engineering, Seoul National University, Seoul 151 747, Korea
Chembiochem 5:1662-72. 2004.... - Homology modeling, force field design, and free energy simulation studies to optimize the activities of histone deacetylase inhibitorsHwangseo 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.... - Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilisHwangseo Park
Department of Chemistry, 104 Chemistry Building, Pennsylvania State University, University Park, Pennsylvania 16802-6300, USA
J Am Chem Soc 127:4232-41. 2005.... - 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 inhibitorHwangseo Park
Department of Chemistry, Pennsylvania State University, 104 Chemistry Building, University Park, PA 16802-6300, USA
J Med Chem 48:1630-7. 2005.... - Molecular dynamics and quantum chemical studies on the catalytic mechanism of Delta5-3-ketosteroid isomerase: the catalytic diad versus the cooperative hydrogen bond mechanismHwangseo 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... - Prediction of the mutation-induced change in thermodynamic stabilities of membrane proteins from free energy simulationsHwangseo 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... - Peptide-cleaving catalyst selective for peptide deformylasePil 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... - Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitorsHwangseo 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.... - Structural and dynamical basis of broad substrate specificity, catalytic mechanism, and inhibition of cytochrome P450 3A4Hwangseo 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...