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
Wang, Lingle, Wu, Yujie, Deng, Yuqing, Kim, Byungchan, Pierce, Levi, Krilov, Goran, Lupyan, Dmitry, Robinson, Shaughnessy, Dahlgren, Markus K, Greenwood, Jeremy, Romero, Donna L, Masse, Craig, Knight, Jennifer L, Steinbrecher, Thomas, Beuming, Thijs, Damm, Wolfgang, Harder, Ed, Sherman, Woody, Brewer, Mark, Wester, Ron, Murcko, Mark, Frye, Leah, Farid, Ramy, Lin, Teng, Mobley, David L, Jorgensen, William L, Berne, Bruce J, Friesner, Richard A, Abel, Robert
Published in Journal of the American Chemical Society (25.02.2015)
Published in Journal of the American Chemical Society (25.02.2015)
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Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
Abel, Robert, Young, Tom, Farid, Ramy, Berne, Bruce J, Friesner, Richard A
Published in Journal of the American Chemical Society (05.03.2008)
Published in Journal of the American Chemical Society (05.03.2008)
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How force unfolding differs from chemical denaturation
Stirnemann, Guillaume, Kang, Seung-gu, Zhou, Ruhong, Berne, Bruce J.
Published in Proceedings of the National Academy of Sciences - PNAS (04.03.2014)
Published in Proceedings of the National Academy of Sciences - PNAS (04.03.2014)
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How osmolytes influence hydrophobic polymer conformations: A unified view from experiment and theory
Mondal, Jagannath, Halverson, Duncan, Li, Isaac T. S., Stirnemann, Guillaume, Walker, Gilbert C., Berne, Bruce J.
Published in Proceedings of the National Academy of Sciences - PNAS (28.07.2015)
Published in Proceedings of the National Academy of Sciences - PNAS (28.07.2015)
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Why Is the Partial Molar Volume of CO2 So Small When Dissolved in a Room Temperature Ionic Liquid? Structure and Dynamics of CO2 Dissolved in [Bmim+] [PF6 -]
Huang, Xuhui, Margulis, Claudio J, Li, Yuhui, Berne, Bruce J
Published in Journal of the American Chemical Society (21.12.2005)
Published in Journal of the American Chemical Society (21.12.2005)
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Hydrophobic Collapse in Multidomain Protein Folding
Zhou, Ruhong, Huang, Xuhui, Margulis, Claudio J., Berne, Bruce J.
Published in Science (American Association for the Advancement of Science) (10.09.2004)
Published in Science (American Association for the Advancement of Science) (10.09.2004)
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Integrated Modeling Program, Applied Chemical Theory (IMPACT)
Banks, Jay L., Beard, Hege S., Cao, Yixiang, Cho, Art E., Damm, Wolfgang, Farid, Ramy, Felts, Anthony K., Halgren, Thomas A., Mainz, Daniel T., Maple, Jon R., Murphy, Robert, Philipp, Dean M., Repasky, Matthew P., Zhang, Linda Y., Berne, Bruce J., Friesner, Richard A., Gallicchio, Emilio, Levy, Ronald M.
Published in Journal of computational chemistry (01.12.2005)
Published in Journal of computational chemistry (01.12.2005)
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Quantum fluctuations can promote or inhibit glass formation
Rabani, Eran, Berne, Bruce J, Markland, Thomas E, Morrone, Joseph A, Reichman, David R, Miyazaki, Kunimasa
Published in Nature physics (01.02.2011)
Published in Nature physics (01.02.2011)
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Rate limit of protein elastic response is tether dependent
Berkovich, Ronen, Hermans, Rodolfo I, Popa, Ionel, Stirnemann, Guillaume, Garcia-Manyes, Sergi, Berne, Bruce J, Fernandez, Julio M
Published in Proceedings of the National Academy of Sciences - PNAS (04.09.2012)
Published in Proceedings of the National Academy of Sciences - PNAS (04.09.2012)
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The Free Energy Landscape for β Hairpin Folding in Explicit Water
Zhou, Ruhong, Berne, Bruce J., Germain, Robert
Published in Proceedings of the National Academy of Sciences - PNAS (18.12.2001)
Published in Proceedings of the National Academy of Sciences - PNAS (18.12.2001)
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Nanoscale Dewetting Transition in Protein Complex Folding
Hua, Lan, Huang, Xuhui, Liu, Pu, Zhou, Ruhong, Berne, Bruce J.
Published in The journal of physical chemistry. B (02.08.2007)
Published in The journal of physical chemistry. B (02.08.2007)
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Probing static disorder in Arrhenius kinetics by single-molecule force spectroscopy
Kuo, Tzu-Ling, Garcia-Manyes, Sergi, Li, Jingyuan, Barel, Itay, Lu, Hui, Berne, Bruce J., Urbakh, Michael, Klafter, Joseph, Fernández, Julio M.
Published in Proceedings of the National Academy of Sciences - PNAS (22.06.2010)
Published in Proceedings of the National Academy of Sciences - PNAS (22.06.2010)
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Destruction of Long-Range Interactions by a Single Mutation in Lysozyme
Zhou, Ruhong, Eleftheriou, Maria, Royyuru, Ajay K., Berne, Bruce J.
Published in Proceedings of the National Academy of Sciences - PNAS (03.04.2007)
Published in Proceedings of the National Academy of Sciences - PNAS (03.04.2007)
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Signatures of hydrophobic collapse in extended proteins captured with force spectroscopy
Walther, Kirstin A, Gräter, Frauke, Dougan, Lorna, Badilla, Carmen L, Berne, Bruce J, Fernandez, Julio M
Published in Proceedings of the National Academy of Sciences - PNAS (08.05.2007)
Published in Proceedings of the National Academy of Sciences - PNAS (08.05.2007)
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Diversity of chemical mechanisms in thioredoxin catalysis revealed by single-molecule force spectroscopy
Perez-Jimenez, Raul, Fernandez, Julio M, Li, Jingyuan, Kosuri, Pallav, Sanchez-Romero, Inmaculada, Wiita, Arun P, Rodriguez-Larrea, David, Chueca, Ana, Holmgren, Arne, Miranda-Vizuete, Antonio, Becker, Katja, Cho, Seung-Hyun, Beckwith, Jon, Gelhaye, Eric, Jacquot, Jean P, Gaucher, Eric A, Sanchez-Ruiz, Jose M, Berne, Bruce J
Published in Nature structural & molecular biology (01.08.2009)
Published in Nature structural & molecular biology (01.08.2009)
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Dewetting and hydrophobic interaction in physical and biological systems
Berne, Bruce J, Weeks, John D, Zhou, Ruhong
Published in Annual review of physical chemistry (01.01.2009)
Published in Annual review of physical chemistry (01.01.2009)
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An Experimental and Theoretical Study of the Formation of Nanostructures of Self-Assembled Cyanuric Acid through Hydrogen Bond Networks on Graphite
Kannappan, Kavita, Werblowsky, Tova L, Rim, Kwang T, Berne, Bruce J, Flynn, George W
Published in The journal of physical chemistry. B (21.06.2007)
Published in The journal of physical chemistry. B (21.06.2007)
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