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
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
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
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
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 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
Unraveling quantum mechanical effects in water using isotopic fractionation
Markland, Thomas E., Berne, B. J.
Published in Proceedings of the National Academy of Sciences - PNAS (22.05.2012)
Published in Proceedings of the National Academy of Sciences - PNAS (22.05.2012)
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Journal Article
Simulated Force Quench Dynamics Shows GB1 Protein Is Not a Two State Folder
Berkovich, Ronen, Mondal, Jagannath, Paster, Inga, Berne, B. J
Published in The journal of physical chemistry. B (25.05.2017)
Published in The journal of physical chemistry. B (25.05.2017)
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Journal Article
Interplay between Hydrodynamics and the Free Energy Surface in the Assembly of Nanoscale Hydrophobes
Morrone, Joseph A, Li, Jingyuan, Berne, B. J
Published in The journal of physical chemistry. B (12.01.2012)
Published in The journal of physical chemistry. B (12.01.2012)
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