Wonpil Im

This study compares four ligand binding free energy methods using the same force field and finds they show comparable accuracy with no significant performance differences.

This study uses all-atom simulations to examine how varying concentrations of lipomannan and lipoarabinomannan affect the structure and dynamics of mycobacterial inner membranes.

The paper introduces CGUI-CLD, a web-based platform for covalent ligand docking that automates ligand preparation and simulation using AutoDock4.

This study develops and validates coarse-grained models of mycobacterial outer membranes to investigate lipid organization and PDIM behavior under different lipid environments.

The paper uses molecular dynamics simulations to reveal the unique architecture of the mycobacterial outer membrane, showing fluid outer leaflets and ordered inner leaflets that contribute to bacterial resilience.

ST-Analyzer provides a CLI and GUI tool for simulation trajectory analysis, enabling reproducible insights through packaged open-source software.

This study investigates the structural plasticity of the Lassa virus fusion domain and its interaction with BMP lipids during membrane fusion.

This study models the full-length HIV-1 Env trimer with a lipid bilayer and uses molecular dynamics to analyze its conformational flexibility and implications for viral entry and antibody accessibility.

The paper evaluates how structural modifications like macrocyclization and N-alkylation affect peptide accumulation in Mycobacterium tuberculosis using a novel assay, showing macrocyclization generally enhances accumulation while N-alkylation has context-dependent effects.

The paper uses FRET and MD simulations to determine the conformation of Cav1 intramembrane helices in bicelles, supporting a hairpin structure.

This study determines the cryo-EM structures of URAT1 with inhibitors and reveals their binding mechanisms and conformational changes.

The paper identifies chemical features affecting mycomembrane permeation and antitubercular activity using a bioorthogonal assay and machine learning.