Why many semiempirical molecular orbital theories fail for liquid water and how to fix them. - Matthew Welborn; Jiahao Chen; Lee-Ping Wang; Troy A. Van Voorhis (J. Comput. Chem., 2015)

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics. - Peter K. Eastman; Jason M. Swails; John D. Chodera; Robert McGibbon; Yutong Zhao; Kyle Beauchamp; Lee-Ping Wang; Andrew C. Simmonett; Matthew P. Harrigan; Chaya D. Stern; Rafal P. Wiewiora; Bernard R. Brooks; et al. (PLoS Comput. Biol., 2017)

Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties. - Alexander D. Wade; Lee-Ping Wang; David J. Huggins (J. Chem. Inf. Model., 2018)

Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling. - Jesi Lee; Dean J. Tantillo; Lee-Ping Wang; Oliver Fiehn (J. Chem. Inf. Model., 2024)

Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics. - Jesi Lee; Dean J. Tantillo; Lee-Ping Wang; Oliver Fiehn (J. Chem. Inf. Model., 2024)