FESetup: Automating Setup for Alchemical Free Energy Simulations-Reference-Cited by-同舟云学术

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FESetup: Automating Setup for Alchemical Free Energy Simulations

Published:2015-11-13 Issue:12 Volume:55 Page:2485-2490
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Loeffler Hannes H.¹,Michel Julien²,Woods Christopher³

Affiliation:

1. Scientific Computing Department, STFC Daresbury, Keckwick Lane, Warrington WA4 4AD, United Kingdom

2. EaStCHEM School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom

3. BrisSynBio, University of Bristol, 8−10 Berkeley Square, Bristol BS8 1HH, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Royal Society

Biotechnology and Biological Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

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

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5b00368

Reference40 articles.

1. Current and emerging opportunities for molecular simulations in structure-based drug design

2. FEW: A workflow tool for free energy calculations of ligand binding

3. Efficient Drug Lead Discovery and Optimization

4. The Amber biomolecular simulation programs

5. Continuum Solvent Studies of the Stability of DNA, RNA, and Phosphoramidate−DNA Helices

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4. Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations;Journal of Chemical Theory and Computation;2024-02-08

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