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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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Detalhes bibliográficos
Publicado no:ACS Omega
Main Authors: Reis, Pedro B. P. S., Vila-Viçosa, Diogo, Campos, Sara R. R., Baptista, António M., Machuqueiro, Miguel
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2018
Acesso em linha: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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