Spectral gap optimization of order parameters for sampling complex molecular systems
Tiwary, Pratyush, Berne, B. J.
Published in Proceedings of the National Academy of Sciences - PNAS (15.03.2016)
Published in Proceedings of the National Academy of Sciences - PNAS (15.03.2016)
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Journal Article
Advancing Drug Discovery through Enhanced Free Energy Calculations
Abel, Robert, Wang, Lingle, Harder, Edward D, Berne, B. J, Friesner, Richard A
Published in Accounts of chemical research (18.07.2017)
Published in Accounts of chemical research (18.07.2017)
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Journal Article
Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations
Clark, Anthony J, Tiwary, Pratyush, Borrelli, Ken, Feng, Shulu, Miller, Edward B, Abel, Robert, Friesner, Richard A, Berne, B. J
Published in Journal of chemical theory and computation (14.06.2016)
Published in Journal of chemical theory and computation (14.06.2016)
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Journal Article
Urea’s Action on Hydrophobic Interactions
Zangi, Ronen, Zhou, Ruhong, Berne, B. J
Published in Journal of the American Chemical Society (04.02.2009)
Published in Journal of the American Chemical Society (04.02.2009)
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Journal Article
When Does Trimethylamine N‑Oxide Fold a Polymer Chain and Urea Unfold It?
Mondal, Jagannath, Stirnemann, Guillaume, Berne, B. J
Published in The journal of physical chemistry. B (25.07.2013)
Published in The journal of physical chemistry. B (25.07.2013)
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Journal Article
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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Journal Article
Effect of Ions on the Hydrophobic Interaction between Two Plates
Zangi, Ronen, Hagen, Morten, Berne, B. J
Published in Journal of the American Chemical Society (18.04.2007)
Published in Journal of the American Chemical Society (18.04.2007)
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Journal Article
Cumulative exposure and lifetime cancer risk from diagnostic radiation in patients undergoing orthognathic surgery: a cross-sectional analysis
Ver Berne, J., Politis, C., Shaheen, E., Jacobs, R.
Published in International journal of oral and maxillofacial surgery (01.10.2023)
Published in International journal of oral and maxillofacial surgery (01.10.2023)
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Journal Article
Ligand binding to protein-binding pockets with wet and dry regions
Wang, Lingle, Berne, B. J., Friesner, R. A.
Published in Proceedings of the National Academy of Sciences - PNAS (25.01.2011)
Published in Proceedings of the National Academy of Sciences - PNAS (25.01.2011)
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Journal Article
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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Journal Article
Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase
Mondal, Jagannath, Friesner, Richard A, Berne, B. J
Published in Journal of chemical theory and computation (09.12.2014)
Published in Journal of chemical theory and computation (09.12.2014)
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Journal Article
How a Kinase Inhibitor Withstands Gatekeeper Residue Mutations
Mondal, Jagannath, Tiwary, Pratyush, Berne, B. J
Published in Journal of the American Chemical Society (06.04.2016)
Published in Journal of the American Chemical Society (06.04.2016)
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Journal Article
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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