Our lab investigates molecular structures, interactions, dynamics, and functions across chemical and biological systems using molecular modeling approaches. We study molecular behavior, conformational changes, binding mechanisms, and energetics through rigorous computational analysis, with applications spanning medicinal chemistry and molecular-level research questions.

Molecular dynamics simulations are used to examine molecular behavior and interactions over time, supporting the analysis of conformational dynamics, interaction stability, and structural changes. Docking and virtual screening approaches are also employed to investigate molecular recognition and prioritize compounds for further study when relevant. Additional techniques used in our lab include pharmacophore modeling, binding free energy calculations, property prediction, binding site prediction, homology modeling, reverse docking, and other structure- and ligand-based modeling approaches.

Our work emphasizes careful methodology, validation, and mechanistic interpretation to ensure scientifically meaningful and reliable modeling results. We collaborate with multidisciplinary research teams, contributing molecular modeling expertise to address complex scientific questions.