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Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids

Additive force fields are designed to account for induced electronic polarization in a mean-field average way using effective empirical fixed charges. The limitation of this approximation is cause for serious concerns, particularly in the case of lipid membranes, where the molecular environment unde...

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Podrobná bibliografie
Vydáno v:J Chem Theory Comput
Hlavní autoři: Li, Hui, Chowdhary, Janamejaya, Huang, Lei, He, Xibing, MacKerell, Alexander D., Roux, Benoît
Médium: Artigo
Jazyk:Inglês
Vydáno: 2017
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5595662/
https://ncbi.nlm.nih.gov/pubmed/28731702
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00262
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