A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol-Reference-Cited by-同舟云学术

A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol

Published:2018-10-25 Issue:12 Volume:14 Page:6560-6573
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Salari Reza,Joseph Thomas¹,Lohia Ruchi,Hénin Jérôme²^ORCID,Brannigan Grace^ORCID

Affiliation:

1. Department of Anesthesiology and Critical Care, University of Pennsylvania Perelman School of Medicine, Philadelphia, Pennsylvania 19104, United States

2. Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, CNRS, Paris 75005, France

Funder

Agence Nationale de la Recherche

Division of Molecular and Cellular Biosciences

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00447

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4. Rapid parameterization of small molecules using the force field toolkit

5. Automatic GROMACS Topology Generation and Comparisons of Force Fields for Solvation Free Energy Calculations

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