To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC-Reference-Cited by-同舟云学术

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To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

Published:2021-02-22 Issue:11 Volume:42 Page:787-792
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Nikitin Alexei¹^ORCID,Milchevskaya Vladislava²,Lyubartsev Alexander³^ORCID

Affiliation:

1. Engelhardt Institute of Molecular Biology, Russian Academy of Sciences Moscow Russian Federation

2. Institute of Medical Statistics and Bioinformatics, Faculty of Medicine, University of Cologne Cologne Germany

3. Division of Physical Chemistry, Department of Materials and Environmental Chemistry Stockholm University Stockholm Sweden

Funder

Russian Foundation for Basic Research

Swedish Research Council

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26498

Reference34 articles.

1. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

2. New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles

3. Determination of solvation free energies by adaptive expanded ensemble molecular dynamics

4. Simulated Tempering: A New Monte Carlo Scheme

5. Efficient estimation of free energy differences from Monte Carlo data

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