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Spectral Signatures of Heterogeneous Protein Ensembles Revealed by MD Simulations of 2DIR Spectra

A model for the calculation of amide I FTIR and 2DIR spectra taking into account fluctuations in hydrogen bonding and structure from molecular dynamics (MD) simulations is tested on three systems. It is found that although the homogeneous lineshape approximation yields satisfactory FTIR spectra, 2DI...

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Detalhes bibliográficos
Main Authors: Ganim, Ziad, Tokmakoff, Andrei
Formato: Artigo
Idioma:Inglês
Publicado em: Biophysical Society 2006
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC1562382/
https://ncbi.nlm.nih.gov/pubmed/16844758
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.106.088070
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