Wolfgang Damm

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

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

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Chao Lü, Chuanjie Wu, Delaram Ghoreishi et al. · Journal of Chemical Theory and Computation · 2021 · 1.9K citations

Pharmacy, Chemistry, Medicinal Chemistry +13

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

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Katarina Roos, Chuanjie Wu, Wolfgang Damm et al. · Journal of Chemical Theory and Computation · 2019 · 1.3K citations

Pharmacy, Medicinal Chemistry, Computational Chemistry +16