Lingle Wang

State-specific binding thermodynamics predicts ligand efficacy across ion-channel families.

The paper uses free energy perturbation to predict ligand efficacy in ion channels by analyzing state-specific binding thermodynamics across multiple families.

Conformational Preference Classification of Integrin-Binding Ligands Using Free Energy Perturbation

This paper presents AB-FEP, a computational method to classify integrin-binding ligands by their conformational preference, showing high accuracy and insights into ligand mechanisms.

Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations

The paper benchmarks free energy perturbation calculations for predicting mutation effects on protein-protein binding affinity and introduces an automated method to improve accuracy.