Toward Automated Free Energy Calculation with Accelerated Enveloping Distribution Sampling (A-EDS)-Reference-Cited by-同舟云学术

Toward Automated Free Energy Calculation with Accelerated Enveloping Distribution Sampling (A-EDS)

Published:2020-06-03 Issue:11 Volume:60 Page:5395-5406
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Perthold Jan Walther¹^ORCID,Petrov Dražen¹,Oostenbrink Chris¹^ORCID

Affiliation:

1. Institute for Molecular Modeling and Simulation, Department for Material Sciences and Process Engineering, University of Natural Resources and Life Sciences (BOKU), Vienna, Muthgasse 18, 1190 Vienna, Austria

Funder

Austrian Academy of Sciences

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00456

Reference58 articles.

1. Role of Molecular Dynamics and Related Methods in Drug Discovery

2. Ligand-receptor interactions

3. Practical Aspects of Free-Energy Calculations: A Review

4. Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria

5. Accuracy Assessment and Automation of Free Energy Calculations for Drug Design

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