Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models-Reference-Cited by-同舟云学术

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Published:2022-08-16 Issue:9 Volume:18 Page:5710-5724
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Xu Tianchuan¹,Zhu Kai¹^ORCID,Beautrait Alexandre¹,Vendome Jeremie¹,Borrelli Kenneth W.¹,Abel Robert¹,Friesner Richard A.²^ORCID,Miller Edward B.¹^ORCID

Affiliation:

1. Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States

2. Department of Chemistry, Columbia University, 3000 Broadway, MC 3110, New York, New York 10036, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00371

Reference36 articles.

1. Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding

2. Relative Binding Free Energy Calculations Applied to Protein Homology Models

3. Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

4. Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE’s)

5. Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1

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