Qinfang Sun

This paper benchmarks free energy calculations for protein mutations using two software platforms, showing strong correlations between predicted and experimental free energy changes.

This paper introduces a method using molecular dynamics simulations to predict water positions in cryo-EM maps by analyzing excess chemical potential, showing high agreement with experimental data.

This study identifies the structural and sequence basis of epistatic interactions driving drug resistance in HIV by combining sequence models and molecular dynamics simulations.

This study identifies molecular determinants of binding modes for a third-generation HIV-1 integrase inhibitor, showing that side chain and solvent reorganization, along with conformational entropy, influence ligand binding preferences in closely related viral intasomes.