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Effect of polarization on HIV-1protease and fluoro-substituted inhibitors binding energies by large scale molecular dynamics simulations

Molecular dynamics simulations in explicit water are carried out to study the binding of six inhibitors to HIV-1 protease (PR) for up to 700 ns using the standard AMBER force field and polarized protein-specific charge (PPC). PPC is derived from quantum mechanical calculation for protein in solution...

詳細記述

保存先:
書誌詳細
出版年:Sci Rep
主要な著者: Duan, Li L., Zhu, T., Li, Yu C., Zhang, Qing G., Zhang, John Z. H.
フォーマット: Artigo
言語:Inglês
出版事項: Nature Publishing Group 2017
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC5290483/
https://ncbi.nlm.nih.gov/pubmed/28155907
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep42223
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