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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
[Image: see text] In the context of drug–receptor binding affinity calculations using molecular dynamics techniques, we implemented a combination of Hamiltonian replica exchange (HREM) and a novel nonequilibrium alchemical methodology, called virtual double-system single-box, with increased accuracy...
Autores principales: | Macchiagodena, Marina, Pagliai, Marco, Karrenbrock, Maurice, Guarnieri, Guido, Iannone, Francesco, Procacci, Piero |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8015232/ https://www.ncbi.nlm.nih.gov/pubmed/33090785 http://dx.doi.org/10.1021/acs.jctc.0c00634 |
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