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On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides

Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered in Molecular Dynamics (MD) simulations. Fortunatel...

詳細記述

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書誌詳細
出版年:Polymers (Basel)
主要な著者: Privat, Cristian, Madurga, Sergio, Mas, Francesc, Rubio-Martínez, Jaime
フォーマット: Artigo
言語:Inglês
出版事項: MDPI 2020
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC7795291/
https://ncbi.nlm.nih.gov/pubmed/33383731
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/polym13010099
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