Advancing Drug Discovery through Enhanced Free Energy Calculations-Reference-Cited by-同舟云学术

Advancing Drug Discovery through Enhanced Free Energy Calculations

Published:2017-07-05 Issue:7 Volume:50 Page:1625-1632
ISSN:0001-4842
Container-title:Accounts of Chemical Research
language:en
Short-container-title:Acc. Chem. Res.

Author:

Abel Robert¹,Wang Lingle¹^ORCID,Harder Edward D.¹,Berne B. J.²,Friesner Richard A.²^ORCID

Affiliation:

1. Schrödinger, Inc., 120 West 45th Street, New York, New York 10036, United States

2. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States

Publisher

American Chemical Society (ACS)

Subject

General Medicine,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.accounts.7b00083

Reference48 articles.

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

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

3. Bergdorf, M.; Baxter, S.; Rendleman, C. A.; Shaw, D. E.Desmond/GPU Performance as of October 2015;D. E. Shaw Research Technical Report DESRES/TR-2015-01, 2015.

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

5. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

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