Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers

[Image: see text] Electrostatic interactions play a pivotal role in the structure and mechanism of action of most biomolecules. There are several conceptually different methods to deal with electrostatics in molecular dynamics simulations. Ionic strength effects are usually introduced using such met...

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Опубликовано в: :ACS Omega
Главные авторы: Reis, Pedro B. P. S., Vila-Viçosa, Diogo, Campos, Sara R. R., Baptista, António M., Machuqueiro, Miguel
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2018
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC6045380/
https://ncbi.nlm.nih.gov/pubmed/30023821
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.7b01708
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