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Ultraviolet Spectroscopy of Protein Backbone Transitions in Aqueous Solution: combined QM and MM Simulations

A generalized approach combining Quantum Mechanics (QM) and Molecular Mechanics (MM) calculations is developed to simulate the n → π* and π → π* backbone transitions of proteins in aqueous solution. These transitions, which occur in the ultraviolet (UV) at 180–220 nm, provide a sensitive probe for s...

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Bibliografiske detaljer
Main Authors: Jiang, Jun, Abramavicius, Darius, Bulheller, Benjamin M., Hirst, Jonathan D., Mukamel, Shaul
Format: Artigo
Sprog:Inglês
Udgivet: 2010
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2888931/
https://ncbi.nlm.nih.gov/pubmed/20503991
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp101980a
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