Publications

Molecular Dynamics Simulation Study of the Selective Inhibition of Coagulation Factor IXa over Factor Xa

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Comparative analysis of RNA secondary structure accuracy on predicted RNA 3D models

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Quantifying Functional-Group-like Structural Fragments in Molecules and Its Applications in Drug Design

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포스트 팬데믹에서의 팜캐드 신약 개발 플랫폼

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PCW-A1001, AI-assisted de novo design approach to design a selective inhibitor for FLT-3(D835Y) in acute myeloid leukemia

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Quantum-based machine learning and AI models to generate force field parameters for drug-like small molecules

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Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors

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QM/MM Simulations for the Broken-Symmetry Catalytic Reaction Mechanism of Human Arginase I

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PCW-1001, a Novel Pyrazole Derivative, Exerts Antitumor and Radio-Sensitizing Activities in Breast Cancer

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Classical and Machine Learning Methods for Protein – Ligand Binding Free Energy Estimation

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A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa

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Computational Study on Selective PDE9 Inhibitors on PDE9-Mg/Mg, PDE9-Zn/Mg, and PDE9-Zn/Zn Systems

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An mRNA vaccine against SARS-CoV-2: Lyophilized, liposome-based vaccine candidate EG-COVID induces high levels of virus neutralizing antibodies

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Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations

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Structural Comparison of DNA Polymerase Architecture Suggests a Nucleotide Gateway to the Polymerase Active Site

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Warfarin and vitamin K epoxide reductase: a molecular accounting for observed inhibition

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Network approach of the conformational change of c-Src, a tyrosine kinase, by molecular dynamics simulation

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