Jennifer L. Knight

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Edward Harder, Wolfgang Damm, Jon R. Maple et al. · Journal of Chemical Theory and Computation · 2015 · 3.1K citations

Life Sciences, Biophysics, 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

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

MATCH: An atom‐typing toolset for molecular mechanics force fields

Joseph D. Yesselman, D.J. Price, Jennifer L. Knight et al. · Journal of Computational Chemistry · 2011 · 188 citations · Full text

Natural Sciences, Bioinformatics, Chemistry +17

HIV-1 Reverse Transcriptase Structure with RNase H Inhibitor Dihydroxy Benzoyl Naphthyl Hydrazone Bound at a Novel Site

D.M. Himmel, Stefan G. Sarafianos, Sanjeewa Dharmasena et al. · ACS Chemical Biology · 2006 · 142 citations · Full text

Life Sciences, Molecular Biology, Pharmacology +17