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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 being explored mainly in academic settings due to the high computational requirements and still uncertain predictive value. However, in some drug design scenarios, RBFE calculations are no...

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Publication status:
Published
Peer review status:
Peer reviewed

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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:
MSD
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
Pmid:
28786670
Source identifiers:
713279
Language:
English
Keywords:
Pubs id:
pubs:713279
UUID:
uuid:084f5cfa-17de-4204-8cf1-d1913e35c49c
Local pid:
pubs:713279
Deposit date:
2017-10-16

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