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Scalable Constant pH Molecular Dynamics in GROMACS

[Image: see text] Molecular dynamics (MD) computer simulations are used routinely to compute atomistic trajectories of complex systems. Systems are simulated in various ensembles, depending on the experimental conditions one aims to mimic. While constant energy, temperature, volume, and pressure are...

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Detalles Bibliográficos
Autores principales:	Aho, Noora, Buslaev, Pavel, Jansen, Anton, Bauer, Paul, Groenhof, Gerrit, Hess, Berk
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558312/ https://www.ncbi.nlm.nih.gov/pubmed/36128977 http://dx.doi.org/10.1021/acs.jctc.2c00516

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