Yuqing Deng

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

Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials

Jiyao Wang, Yuqing Deng · Biophysical Journal · 2006 · 365 citations · Full text

Natural Sciences, Chemistry, Physics +12

Calculation of Standard Binding Free Energies:  Aromatic Molecules in the T4 Lysozyme L99A Mutant

Yuqing Deng · Journal of Chemical Theory and Computation · 2006 · 299 citations

Natural Sciences, Biophysics, Chemistry +17

Hydration of Amino Acid Side Chains:  Nonpolar and Electrostatic Contributions Calculated from Staged Molecular Dynamics Free Energy Simulations with Explicit Water Molecules

Yuqing Deng · The Journal of Physical Chemistry B · 2004 · 222 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