Singapore, Singapore
Developed and optimized computational tools for binding site-detection in structure-based drug discovery Applied molecular dynamics simulations to gain insights into ligand-binding properties for fragment-based drug discovery Utilized pharmacophore modelling in drug discovery applications
Applied enhanced computational biophysics-based sampling algorithms in studies of protein folding and biomolecular recognition Constructed models of biomolecules in agreement with experimental data that provided mechanistic insights to observed biological phenomena Optimized and applied an in-silico virtual screening pipeline involving Molecular Dynamics simulations and free energy calculations to screen for potential inhibitors of various drug targets