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Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.

Abstract:

Binding free energy calculations that make use of alchemical pathways are becoming increasingly feasible thanks to advances in hardware and algorithms. Although relative binding free energy (RBFE) calculations are starting to find widespread use, absolute binding free energy (ABFE) calculations are still be...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1021/acs.jcim.7b00347

Authors


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Institution:
University of Oxford
Division:
Medical Sciences Division
Department:
Biochemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
Medical Sciences Division
Department:
NDM; Structural Genomics Consortium
Role:
Author
More by this author
Institution:
University of Oxford
Division:
Medical Sciences Division
Department:
Biochemistry
Oxford college:
Lady Margaret Hall
Role:
Author
Wellcome Trust More from this funder
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Chemical Information and Modeling Journal website
Volume:
57
Issue:
9
Pages:
2203-2221
Publication date:
2017-08-08
Acceptance date:
2017-08-07
DOI:
EISSN:
1549-960X
ISSN:
1549-9596
Pubs id:
pubs:713279
URN:
uri:084f5cfa-17de-4204-8cf1-d1913e35c49c
UUID:
uuid:084f5cfa-17de-4204-8cf1-d1913e35c49c
Local pid:
pubs:713279
Paper number:
9
Language:
English
Keywords:

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