Spectral gap optimization of order parameters for sampling complex molecular systems von Tiwary, Pratyush, Berne, B. J.

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Advancing Drug Discovery through Enhanced Free Energy Calculations von Abel, Robert, Wang, Lingle, Harder, Edward D, Berne, B. J, Friesner, Richard A

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Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2) von Wang, Lingle, Friesner, Richard A, Berne, B. J

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Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations von Clark, Anthony J, Tiwary, Pratyush, Borrelli, Ken, Feng, Shulu, Miller, Edward B, Abel, Robert, Friesner, Richard A, Berne, B. J

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Urea’s Action on Hydrophobic Interactions von Zangi, Ronen, Zhou, Ruhong, Berne, B. J

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When Does Trimethylamine N‑Oxide Fold a Polymer Chain and Urea Unfold It? von Mondal, Jagannath, Stirnemann, Guillaume, Berne, B. J

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Urea denaturation by stronger dispersion interactions with proteins than water implies a 2-stage unfolding von Hua, Lan, Zhou, Ruhong, Thirumalai, D, Berne, B.J

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Effect of Ions on the Hydrophobic Interaction between Two Plates von Zangi, Ronen, Hagen, Morten, Berne, B. J

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On achieving high accuracy and reliability in the calculation of relative protein–ligand binding affinities von Wang, Lingle, Berne, B. J., Friesner, Richard A.

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Observation of a dewetting transition in the collapse of the melittin tetramer von Zhou, Ruhong, Berne, B. J, Liu, Pu, Huang, Xuhui

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Role of water and steric constraints in the kinetics of cavity–ligand unbinding von Tiwary, Pratyush, Mondal, Jagannath, Morrone, Joseph A., Berne, B. J.

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How a Kinase Inhibitor Withstands Gatekeeper Residue Mutations von Mondal, Jagannath, Tiwary, Pratyush, Berne, B. J

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Replica Exchange with Solute Tempering: A Method for Sampling Biological Systems in Explicit Water von Liu, Pu, Kim, Byungchan, Friesner, Richard A., Berne, B. J.

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Ligand binding to protein-binding pockets with wet and dry regions von Wang, Lingle, Berne, B. J., Friesner, R. A.

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Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase von Mondal, Jagannath, Friesner, Richard A, Berne, B. J

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Unraveling quantum mechanical effects in water using isotopic fractionation von Markland, Thomas E., Berne, B. J.

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How and when does an anticancer drug leave its binding site? von Tiwary, Pratyush, Mondal, Jagannath, Berne, B J

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Simulated Force Quench Dynamics Shows GB1 Protein Is Not a Two State Folder von Berkovich, Ronen, Mondal, Jagannath, Paster, Inga, Berne, B. J

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Interplay between Hydrodynamics and the Free Energy Surface in the Assembly of Nanoscale Hydrophobes von Morrone, Joseph A, Li, Jingyuan, Berne, B. J

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Probing the chemistry of thioredoxin catalysis with force von Fernandez, Julio M, Berne, B. J, Sanchez-Ruiz, Jose M, Walther, Kirstin A, Perez-Jimenez, Raul, Gräter, Frauke, Wiita, Arun P, Holmgren, Arne

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