Goran Krilov

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

Probing the α‐Helical Structural Stability of Stapled p53 Peptides: Molecular Dynamics Simulations and Analysis

Zuojun Guo, Udayan Mohanty, Justin Noehre et al. · Chemical Biology & Drug Design · 2010 · 388 citations

Life Sciences, Biochemistry, Molecular Biology +17

Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding

Benjamin Breiten, Matthew R. Lockett, Woody Sherman et al. · Journal of the American Chemical Society · 2013 · 332 citations · Full text

Natural Sciences, Biochemistry, Chemistry +17

Accurate Binding Free Energy Predictions in Fragment Optimization

Thomas Steinbrecher, Markus K. Dahlgren, Daniel Cappel et al. · Journal of Chemical Information and Modeling · 2015 · 160 citations

Pharmacy, Chemistry, Medicinal Chemistry +17