A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics. - Quan Van Vuong; Tin Trung Nguyen; Mai Suan Li (J. Chem. Inf. Model., 2015)

Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs. - Tyler Walker; Quan Van Vuong; Stephan Irle; Jihong Ma (J. Comput. Chem., 2025)