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The accelerated weight histogram method for alchemical free energy calculations
ERCO Pharma AB, S-11439 Stockholm, Sweden..
KTH, School of Engineering Sciences (SCI), Physics, Condensed Matter Theory.ORCID iD: 0000-0002-9881-7857
KTH, School of Engineering Sciences (SCI), Applied Physics, Biophysics. KTH, Centres, Science for Life Laboratory, SciLifeLab.ORCID iD: 0000-0002-7498-7763
2021 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 154, no 20, article id 204103Article in journal (Refereed) Published
Abstract [en]

The accelerated weight histogram method is an enhanced sampling technique used to explore free energy landscapes by applying an adaptive bias. The method is general and easy to extend. Herein, we show how it can be used to efficiently sample alchemical transformations, commonly used for, e.g., solvation and binding free energy calculations. We present calculations and convergence of the hydration free energy of testosterone, representing drug-like molecules. We also include methane and ethanol to validate the results. The protocol is easy to use, does not require a careful choice of parameters, and scales well to accessible resources, and the results converge at least as quickly as when using conventional methods. One benefit of the method is that it can easily be combined with other reaction coordinates, such as intermolecular distances.

Place, publisher, year, edition, pages
AIP Publishing , 2021. Vol. 154, no 20, article id 204103
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-302010DOI: 10.1063/5.0044352ISI: 000692823300002PubMedID: 34241154Scopus ID: 2-s2.0-85106877320OAI: oai:DiVA.org:kth-302010DiVA, id: diva2:1594709
Note

QC 20210916

Available from: 2021-09-16 Created: 2021-09-16 Last updated: 2022-06-25Bibliographically approved

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Lidmar, JackHess, Berk

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CiteExportLink to record
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