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Solvent Reaction Field Potential inside an Uncharged Globular Protein: A Bridge between Implicit and Explicit Solvent Models?

The solvent reaction field potential of an uncharged protein immersed in Simple Point Charge/Extended (SPC/E) explicit solvent was computed over a series of molecular dynamics trajectories, intotal 1560 ns of simulation time. A finite, positive potential of 13 to 24 k(b)Te(c)(−1) (where T = 300K), d...

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書誌詳細
主要な著者: Cerutti, David S., Baker, Nathan A., McCammon, J. Andrew
フォーマット: Artigo
言語:Inglês
出版事項: 2007
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC2556216/
https://ncbi.nlm.nih.gov/pubmed/17949217
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2771171
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