Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations-Reference-Cited by-同舟云学术

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

Published:2017-12-15 Issue:12 Volume:57 Page:2911-2937
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Cournia Zoe¹^ORCID,Allen Bryce²^ORCID,Sherman Woody²^ORCID

Affiliation:

1. Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece

2. Silicon Therapeutics, 300 A Street, Boston, Massachusetts 02210, United States

Funder

H2020 Research Infrastructures

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.7b00564

Reference228 articles.

1. Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

2. ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

3. Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

4. OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

5. Bergdorf, M.; Baxter, S.; Rendleman, C. A.; Shaw, D. E.Desmond/GPU Performance as of November 2016.https://www.deshawresearch.com/publications/Desmond-GPU%20Performance%20as%20of%20November%202016.pdf(accessed Dec. 1, 2017).

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