Comparing alchemical and physical pathway methods for computing the absolute binding free energy of charged ligands-Reference-Cited by-同舟云学术

Comparing alchemical and physical pathway methods for computing the absolute binding free energy of charged ligands

Published:2018 Issue:25 Volume:20 Page:17081-17092
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Deng Nanjie¹²³⁴^ORCID,Cui Di⁵⁶⁷⁴,Zhang Bin W.⁵⁶⁷⁴^ORCID,Xia Junchao⁵⁶⁷⁴,Cruz Jeffrey¹²³⁴,Levy Ronald⁵⁶⁷⁴

Affiliation:

1. Department of Chemistry and Physical Sciences

2. Pace University

3. New York

4. USA

5. Center for Biophysics and Computational Biology

6. Temple University

7. Philadelphia

Abstract

We compare the performance of the potential of mean force (PMF) method and double decoupling method (DDM) for computing absolute binding free energies for charged ligands.

Funder

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP01524D

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