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Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins

[Image: see text] A central problem in computational biophysics is the treatment of titratable residues in molecular dynamics simulations of large biological macromolecular systems. Conventional simulation methods ascribe a fixed ionization state to titratable residues in accordance with their pK(a)...

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Detalles Bibliográficos
Autores principales:	Bignucolo, Olivier, Chipot, Christophe, Kellenberger, Stephan, Roux, Benoît
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9483922/ https://www.ncbi.nlm.nih.gov/pubmed/36049129 http://dx.doi.org/10.1021/acs.jpcb.2c04593

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