Yujie Wu

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Devleena Shivakumar, Joshua Williams, Yujie Wu et al. · Journal of Chemical Theory and Computation · 2010 · 1.9K citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Lingle Wang, Yujie Wu, Yuqing Deng et al. · Journal of the American Chemical Society · 2015 · 1.4K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

Flexible simple point-charge water model with improved liquid-state properties

Yujie Wu, Harald L. Tepper, Gregory A. Voth · The Journal of Chemical Physics · 2006 · 1.3K citations

Natural Sciences, Chemistry, Physics +17

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport

Yujie Wu, Hanning Chen, Feng Wang et al. · The Journal of Physical Chemistry B · 2007 · 243 citations

Natural Sciences, Chemistry, Physics +17

Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors

Lingle Wang, Yuqing Deng, Jennifer L. Knight et al. · Journal of Chemical Theory and Computation · 2013 · 221 citations

Pharmacy, Medicinal Chemistry, Computational Chemistry +14