ProtoCaller: Robust Automation of Binding Free Energy Calculations-Reference-Cited by-同舟云学术

ProtoCaller: Robust Automation of Binding Free Energy Calculations

Published:2020-02-24 Issue:4 Volume:60 Page:1917-1921
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Suruzhon Miroslav¹,Senapathi Tharindu²^ORCID,Bodnarchuk Michael S.³^ORCID,Viner Russell⁴,Wall Ian D.⁵,Barnett Christopher B.²,Naidoo Kevin J.²⁶^ORCID,Essex Jonathan W.¹^ORCID

Affiliation:

1. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom

2. Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch 7701, South Africa

3. Computational Chemistry, R&D Oncology, AstraZeneca, Cambridge CB4 0WG, United Kingdom

4. Syngenta, Jealott’s Hill International Research Centre, Bracknell RG42 6EY, United Kingdom

5. GSK Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom

6. Institute for Infectious Disease and Molecular Medicine, Faculty of Health Science, University of Cape Town, Rondebosch 7701, South Africa

Funder

Engineering and Physical Sciences Research Council

South African Agency for Science and Technology Advancement

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.9b01158

Reference40 articles.

1. Protein–Ligand Binding Free Energy Calculations with FEP+

2. Predicting Activity Cliffs with Free-Energy Perturbation

3. Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics

4. HTMD: High-Throughput Molecular Dynamics for Molecular Discovery

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