Computational and Experimental Evaluation of Designed β-Cap Hairpins Using Molecular Simulations and Kinetic Network Models. - Yunhui Ge; Brandon L. Kier; Niels H. Andersen; Vincent A. Voelz (J. Chem. Inf. Model., 2017)

A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations. - Yunhui Ge; David F. Hahn; David L. Mobley (J. Chem. Inf. Model., 2021)

Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2. - Yunhui Ge; Si Zhang; Mate Erdelyi; Vincent A. Voelz (J. Chem. Inf. Model., 2021)

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution. - Matthew F. D. Hurley; Justin D. Northrup; Yunhui Ge; Christian E. Schafmeister; Vincent A. Voelz (J. Chem. Inf. Model., 2021)

An overview of the SAMPL8 host-guest binding challenge. - Martin Amezcua; Jeffry Setiadi; Yunhui Ge; David L. Mobley (J. Comput. Aided Mol. Des., 2022)

Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo. - Yunhui Ge; Oliver J. Melling; Weiming Dong; Jonathan W. Essex; David L. Mobley (J. Comput. Aided Mol. Des., 2022)

BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations. - Robert M. Raddi; Yunhui Ge; Vincent A. Voelz (J. Chem. Inf. Model., 2023)