B. J. Berne - Publications, H-index & Citations

B. J. Berne

Columbia University

107H指数

516论文数

4.7W被引数

收录论文 111

发表时间

Efficient sampling of puckering states of monosaccharides through replica exchange with solute tempering and bond softening

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-05-08

PREAI

Wang, Lingle; Berne, B. J.

Advancing Drug Discovery through Enhanced Free Energy Calculations

ACCOUNTS OF CHEMICAL RESEARCH

IF17.7

2017-07-05

228

PREAI

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

Predicting reaction coordinates in energy landscapes with diffusion anisotropy

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2017-05-26

OAAI

Tiwary, Pratyush; Berne, B. J.

How and when does an anticancer drug leave its binding site?

SCIENCE ADVANCES

IF12.5

2017-05-05

OAAI

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

Is Protein Single Molecule Dynamics under Force Described by Two or More States?

BIOPHYSICAL JOURNAL

IF3.1

2017-02-01

OAAI

Mondal, Jagannath; Berkovich, Ronen; Berne, Bruce

Nitriles at Silica Interfaces Resemble Supported Lipid Bilayers

ACCOUNTS OF CHEMICAL RESEARCH

IF17.7

2016-08-15

OAAI

Berne, Bruce J.; Fourkas, John T.; Walker, Robert A.; Weeks, John D.

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2016-05-13

198

PREAI

Clark, Anthony J.; Tiwary, Ratyush; Borrelli, Ken; Feng, Shulu; Miller, Edward B.; Abel, Robert; Friesner, Richard A.; Berne, B. J.

Kramers turnover: From energy diffusion to spatial diffusion using metadynamics

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2016-04-01

OAAI

Tiwarya, Pratyush; Berne, B. J.

How a Kinase Inhibitor Withstands Gatekeeper Residue Mutations

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2016-03-22

PREAI

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

Spectral gap optimization of order parameters for sampling complex molecular systems

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2016-02-29

211

OAAI

Tiwary, Pratyush; Berne, B. J.

Role of water and steric constraints in the kinetics of cavity-ligand unbinding

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2015-09-14

OAAI

Tiwary, Pratyush; Mondal, Jagannath; Morrone, Joseph A.; Berne, B. J.

How osmolytes influence hydrophobic polymer conformations: A unified view from experiment and theory

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2015-07-13

108

OAAI

Mondal, Jagannath; Halverson, Duncan; Li, Isaac T. S.; Stirnemann, Guillaume; Walker, Gilbert C.; Berne, Bruce J.

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

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2015-02-12

991

OAAI

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

Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Protein

BIOPHYSICAL JOURNAL

IF3.1

2015-01-01

OAAI

Mondal, Jagannath; Friesner, Richard; Berne, Bruce J.

Revisiting the Free Energy of Modular Proteins under Force

BIOPHYSICAL JOURNAL

IF3.1

2015-01-01

OAAI

Popa, Ionel; Rivas-Pardo, Jaime Andres; Eckels, Edward C.; Valle-Orero, Jessica; Kahn, Thomas B.; Berkovich, Ronen; Stirnemann, Guillaume; Chen, Hu; Fernandez, Vicente I.; Berne, Bruce J.; Yan, Jie; Fernandez, Julio M.

Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase 去溶剂化在配体与激酶结合的热力学和动力学中的作用

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2014-11-26

OAAI

Mondal, Jagannath; Friesner, Richard A.; Berne, B. J.

How force unfolding differs from chemical denaturation

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2014-02-18

OAAI

Stirnemann, Guillaume; Kang, Seung-gu; Zhou, Ruhong; Berne, Bruce J.