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Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

We describe a new interface of the GPU parallelized TeraChem electronic structure package and the Amber molecular dynamics package for quantum mechanical (QM) and mixed QM and molecular mechanical (MM) molecular dynamics simulations. This QM/MM interface is used for computation of the absorption spe...

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書誌詳細
主要な著者: Isborn, Christine M., Götz, Andreas W., Clark, Matthew A., Walker, Ross C., Martínez, Todd J.
フォーマット: Artigo
言語:Inglês
出版事項: 2012
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC3590007/
https://ncbi.nlm.nih.gov/pubmed/23476156
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3006826
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