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Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model

An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments are decisive factors to define the effective pKa of amino aci...

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Detalles Bibliográficos
Autores principales:	Privat, Cristian, Madurga, Sergio, Mas, Francesc, Rubio-Martinez, Jaime
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8512540/ https://www.ncbi.nlm.nih.gov/pubmed/34641127 http://dx.doi.org/10.3390/polym13193311

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