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Advancing Drug Discovery through Enhanced Free Energy Calculations
Advancing Drug Discovery through Enhanced Free Energy Calculations
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Advancing Drug Discovery through Enhanced Free Energy Calculations

Abel, Robert ; Wang, Lingle ; Harder, Edward D ; Berne, B. J ; Friesner, Richard A

Accounts of chemical research, 2017-07, Vol.50 (7), p.1625-1632 [Periódico revisado por pares]

United States: American Chemical Society

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Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations
Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations
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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

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2990-2998 [Periódico revisado por pares]

United States: American Chemical Society

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Urea’s Action on Hydrophobic Interactions
Urea’s Action on Hydrophobic Interactions
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Urea’s Action on Hydrophobic Interactions

Zangi, Ronen ; Zhou, Ruhong ; Berne, B. J

Journal of the American Chemical Society, 2009-02, Vol.131 (4), p.1535-1541 [Periódico revisado por pares]

United States: American Chemical Society

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4
When Does Trimethylamine N‑Oxide Fold a Polymer Chain and Urea Unfold It?
When Does Trimethylamine N‑Oxide Fold a Polymer Chain and Urea Unfold It?
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When Does Trimethylamine N‑Oxide Fold a Polymer Chain and Urea Unfold It?

Mondal, Jagannath ; Stirnemann, Guillaume ; Berne, B. J

The journal of physical chemistry. B, 2013-07, Vol.117 (29), p.8723-8732 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
Urea denaturation by stronger dispersion interactions with proteins than water implies a 2-stage unfolding
Urea denaturation by stronger dispersion interactions with proteins than water implies a 2-stage unfolding
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Urea denaturation by stronger dispersion interactions with proteins than water implies a 2-stage unfolding

Hua, Lan ; Zhou, Ruhong ; Thirumalai, D ; Berne, B.J

Proceedings of the National Academy of Sciences - PNAS, 2008-11, Vol.105 (44), p.16928-16933 [Periódico revisado por pares]

United States: National Academy of Sciences

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6
Effect of Ions on the Hydrophobic Interaction between Two Plates
Effect of Ions on the Hydrophobic Interaction between Two Plates
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Effect of Ions on the Hydrophobic Interaction between Two Plates

Zangi, Ronen ; Hagen, Morten ; Berne, B. J

Journal of the American Chemical Society, 2007-04, Vol.129 (15), p.4678-4686 [Periódico revisado por pares]

United States: American Chemical Society

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7
Predicting reaction coordinates in energy landscapes with diffusion anisotropy
Predicting reaction coordinates in energy landscapes with diffusion anisotropy
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Predicting reaction coordinates in energy landscapes with diffusion anisotropy

Tiwary, Pratyush ; Berne, B. J.

The Journal of chemical physics, 2017-10, Vol.147 (15), p.152701-152701 [Periódico revisado por pares]

United States: American Institute of Physics

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8
On achieving high accuracy and reliability in the calculation of relative protein–ligand binding affinities
On achieving high accuracy and reliability in the calculation of relative protein–ligand binding affinities
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On achieving high accuracy and reliability in the calculation of relative protein–ligand binding affinities

Wang, Lingle ; Berne, B. J. ; Friesner, Richard A.

Proceedings of the National Academy of Sciences - PNAS, 2012-02, Vol.109 (6), p.1937-1942 [Periódico revisado por pares]

United States: National Academy of Sciences

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9
How a Kinase Inhibitor Withstands Gatekeeper Residue Mutations
How a Kinase Inhibitor Withstands Gatekeeper Residue Mutations
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How a Kinase Inhibitor Withstands Gatekeeper Residue Mutations

Mondal, Jagannath ; Tiwary, Pratyush ; Berne, B. J

Journal of the American Chemical Society, 2016-04, Vol.138 (13), p.4608-4615 [Periódico revisado por pares]

United States: American Chemical Society

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10
Replica Exchange with Solute Tempering: A Method for Sampling Biological Systems in Explicit Water
Replica Exchange with Solute Tempering: A Method for Sampling Biological Systems in Explicit Water
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Replica Exchange with Solute Tempering: A Method for Sampling Biological Systems in Explicit Water

Liu, Pu ; Kim, Byungchan ; Friesner, Richard A. ; Berne, B. J.

Proceedings of the National Academy of Sciences - PNAS, 2005-09, Vol.102 (39), p.13749-13754 [Periódico revisado por pares]

United States: National Academy of Sciences

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