Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site-Reference-Cited by-同舟云学术

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Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site

Published:2013-11 Issue:22 Volume:425 Page:4569-4583
ISSN:0022-2836
Container-title:Journal of Molecular Biology
language:en
Short-container-title:Journal of Molecular Biology

Author:

Rocklin Gabriel J.,Boyce Sarah E.,Fischer Marcus,Fish Inbar,Mobley David L.,Shoichet Brian K.,Dill Ken A.

Funder

National Science Foundation

Department of Defense

National Institutes of Health

National Science Foundation Experimental Program to Stimulate Competitive Research

Louisiana Board of Regents Research Competitiveness and Research Enhancement Subprograms

Extreme Science and Engineering Discovery Environment

Publisher

Elsevier BV

Subject

Molecular Biology,Structural Biology

Reference60 articles.

1. Binding of small-molecule ligands to proteins: “what you see” is not always “what you get”;Mobley;Structure,2009

2. The statistical-thermodynamic basis for computation of binding affinities: a critical review;Gilson;Biophys J,1997

3. Standard binding free energies from computer simulations: what is the best strategy?;Gumbart;J Chem Theory Comput,2013

4. Are protein force fields getting better? a systematic benchmark on 524 diverse NMR measurements;Beauchamp;J Chem Theory Comput,2012

5. Systematic validation of protein force fields against experimental data;Lindorff-Larsen;PLoS One,2012

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