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Simulation Protocols For Coherent Femtosecond Vibrational Spectra of Peptides
Two algorithms for simulating the response of peptides to sequences of infrared pulses are developed and applied to N-methyl acetamide (NMA) and a 17 residue alpha helical peptide (YKKKH17) in D(2)O. A fluctuating vibrational-exciton Hamiltonian for the amide I mode is constructed from MD trajectori...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2006
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2775088/ https://ncbi.nlm.nih.gov/pubmed/16494351 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp055813u |
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