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Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS

[Image: see text] We describe a step-by-step protocol for the computation of absolute dissociation free energy with GROMACS code and PLUMED library, which exploits a combination of advanced sampling techniques and nonequilibrium alchemical methodologies. The computational protocol has been automated...

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Detalles Bibliográficos
Autores principales:	Macchiagodena, Marina, Karrenbrock, Maurice, Pagliai, Marco, Procacci, Piero
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8611716/ https://www.ncbi.nlm.nih.gov/pubmed/34723516 http://dx.doi.org/10.1021/acs.jcim.1c00909

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