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The last 5 uploaded publications
OPLS3: 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.
Article269 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.
Article263 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.
Article263 days ago