Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?-Reference-Cited by-同舟云学术

Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?

Published:2012-11-16 Issue:1 Volume:9 Page:794-802
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gumbart James C.¹,Roux Benoît¹²,Chipot Christophe³⁴

Affiliation:

1. Biosciences Division, Argonne National Laboratory, Argonne, Illinois 60439, United States

2. Department of Biochemistry and Molecular Biology and Gordon Center for Integrative Science, The University of Chicago, Chicago, Illinois 60637, United States

3. Beckman Institute, University of Illinois at Urbana−Champaign, Urbana, Illinois 61801, United States

4. Équipe de Dynamique Des Assemblages Membranaires, UMR 7565, Université de Lorraine, BP 70239, 54506 Vandœuvre-lès-nancy Cedex, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3008099

Reference75 articles.

1. Free Energy Calculations

2. Can Absolute Free Energies of Association Be Estimated from Molecular Mechanical Simulations? The Biotin−Streptavidin System Revisited

3. Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

4. Efficient Evaluation of Binding Free Energy Using Continuum Electrostatics Solvation

5. Calculation of absolute protein-ligand binding free energy from computer simulations

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