On the convergence of multi-scale free energy simulations-Reference-Cited by-同舟云学术

On the convergence of multi-scale free energy simulations

Published:2018-05-30 Issue:13-14 Volume:44 Page:1062-1081
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

König Gerhard¹²³^ORCID,Brooks Bernard R.³,Thiel Walter¹^ORCID,York Darrin M.²

Affiliation:

1. Max-Planck-Institut für Kohlenforschung , Mülheim an der Ruhr, Germany.

2. Laboratory for Biomolecular Simulation Research, Center for Integrative Proteomics Research, and Department of Chemistry and Chemical Biology, Rutgers University , Piscataway, NJ, USA.

3. Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health , Bethesda, MD, USA.

Funder

National Institutes of Health

National Science Foundation

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modeling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2018.1475741

Reference153 articles.

1. Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation

2. Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations

3. Unorthodox uses of Bennett's acceptance ratio method

4. Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method

5. Convergence of single-step free energy perturbation

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