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First-Principles Simulation of Amide and Aromatic Side Chain Ultraviolet Spectroscopy of a Cyclic Dipeptide

By combining time-dependent density functional theory (TDDFT) and molecular dynamics (MD) simulations, we calculate the ultraviolet absorption and circular dichroism (CD) of a cyclic dipeptide, cyclo(L-Pro-D-Tyr), in the 185−300 nm region. The absorption is dominated by the phenol chromophore of tyr...

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Main Authors: Li, Zhenyu, Mukamel, Shaul
格式: Artigo
語言:Inglês
出版: 2007
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC2593116/
https://ncbi.nlm.nih.gov/pubmed/17941619
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp075515s
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