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The last 5 uploaded publications
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, 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.
Article258 days agoInteractions between Hofmeister Anions and the Binding Pocket of a Protein
Jerome M. Fox, Kyungtae Kang, Woody Sherman, A. Héroux, G. Madhavi Sastry, Mostafa Baghbanzadeh, Matthew R. Lockett, George M M Whitesides (2015). Interactions between Hofmeister Anions and the Binding Pocket of a Protein. , 137(11), DOI: https://doi.org/10.1021/jacs.5b00187.
Article137 days agoThe Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand
Matthew R. Lockett, Heiko Lange, Benjamin Breiten, A. Héroux, Woody Sherman, Dmitrij Rappoport, Patricia O. Yau, Philip W. Snyder, George M M Whitesides (2013). The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand. , 125(30), DOI: https://doi.org/10.1002/ange.201301813.
Article137 days agoWater‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase
Jerome M. Fox, Kyungtae Kang, M. C. Shamanthaka Sastry, Woody Sherman, Banumathi Sankaran, Peter H. Zwart, George M M Whitesides (2017). Water‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase. , 56(14), DOI: https://doi.org/10.1002/anie.201609409.
Article137 days agoWater‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase
Jerome M. Fox, Kyungtae Kang, M. C. Shamanthaka Sastry, Woody Sherman, Banumathi Sankaran, Peter H. Zwart, George M M Whitesides (2017). Water‐Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase. , 129(14), DOI: https://doi.org/10.1002/ange.201609409.
Article137 days ago