Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease-Reference-Cited by-同舟云学术

Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

Published:2020-10-22 Issue:11 Volume:16 Page:7160-7172
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Macchiagodena Marina¹,Pagliai Marco¹^ORCID,Karrenbrock Maurice¹,Guarnieri Guido²,Iannone Francesco²,Procacci Piero¹^ORCID

Affiliation:

1. Dipartimento di Chimica “Ugo Schiff”, Università degli Studi di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy

2. ENEA, Portici Research Centre, DTE-ICT-HPC P.le E. Fermi, 1, I-80055 Portici (NA), Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00634

Reference84 articles.

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