載入...

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...

全面介紹

Na minha lista:
書目詳細資料
Main Authors: Isborn, Christine M., Götz, Andreas W., Clark, Matthew A., Walker, Ross C., Martínez, Todd J.
格式: Artigo
語言:Inglês
出版: 2012
主題:
在線閱讀: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
標簽: 添加標簽
沒有標簽, 成為第一個標記此記錄!