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Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides
George A. Kaminski, Richard A. Friesner, Julian Tirado‐Rives, William L. Jorgensen (2001). Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides. The Journal of Physical Chemistry B, 105(28), pp. 6474-6487, DOI: 10.1021/jp003919d.
Article383 days agoOPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Edward Harder, Wolfgang Damm, Jon R. Maple, Chuanjie Wu, Mark Reboul, Jin Yu Xiang, Lingle Wang, Dmitry Lupyan, Markus K. Dahlgren, Jennifer L. Knight, Joseph W. Kaus, David S. Cerutti, Goran Krilov, William L. Jorgensen, Robert Abel, Richard A. Friesner (2015). OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins. Journal of Chemical Theory and Computation, 12(1), pp. 281-296, DOI: 10.1021/acs.jctc.5b00864.
Article370 days agoEvaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides
George A. Kaminski, Richard A. Friesner, Julian Tirado‐Rives, William L. Jorgensen (2001). Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides. The Journal of Physical Chemistry B, 105(28), pp. 6474-6487, DOI: 10.1021/jp003919d.
Article364 days agoOPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Edward Harder, Wolfgang Damm, Jon R. Maple, Chuanjie Wu, Mark Reboul, Jin Yu Xiang, Lingle Wang, Dmitry Lupyan, Markus K. Dahlgren, Jennifer L. Knight, Joseph W. Kaus, David S. Cerutti, Goran Krilov, William L. Jorgensen, Robert Abel, Richard A. Friesner (2015). OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins. Journal of Chemical Theory and Computation, 12(1), pp. 281-296, DOI: 10.1021/acs.jctc.5b00864.
Article364 days agoAccurate 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, Byungchan Kim, Levi Pierce, Goran Krilov, Dmitry Lupyan, Shaughnessy Robinson, Markus K. Dahlgren, Jeremy R. Greenwood, Donna L. Romero, C. E. Masse, Jennifer L. Knight, Thomas Steinbrecher, Thijs Beuming, Wolfgang Damm, Ed Harder, Woody Sherman, Mark Brewer, Ron Wester, Mark A. Murcko, Leah L. Frye, Ramy Farid, Lin Teng, David L. Mobley, William L. Jorgensen, B. J. Berne, Richard A. Friesner, Robert Abel (2015). 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. Journal of the American Chemical Society, 137(7), pp. 2695-2703, DOI: 10.1021/ja512751q.
Article364 days ago