Inter-peptide interaction and delocalization of amide I vibrational excitons in myoglobin and flavodoxin

Jun Ho Choi; Sihyun Ham; Minhaeng Cho

doi:10.1063/1.1504438

Inter-peptide interaction and delocalization of amide I vibrational excitons in myoglobin and flavodoxin

Jun Ho Choi, Sihyun Ham, Minhaeng Cho

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

69 Citations (Scopus)

Abstract

A novel method combining the ab initio calculation and TDC model was established and used to construct the corresponding Hessian matrices of MbCO and flavodoxin proteins. After carrying out the normal mode analyses, delocalization of the amide I vibrational normal mode was investigated in detail. The resultant data were analyzed in detail.

Original language	English
Pages (from-to)	6821-6832
Number of pages	12
Journal	Journal of Chemical Physics
Volume	117
Issue number	14
DOIs	https://doi.org/10.1063/1.1504438
Publication status	Published - 2002 Oct 8

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1504438

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title = "Inter-peptide interaction and delocalization of amide I vibrational excitons in myoglobin and flavodoxin",

abstract = "A novel method combining the ab initio calculation and TDC model was established and used to construct the corresponding Hessian matrices of MbCO and flavodoxin proteins. After carrying out the normal mode analyses, delocalization of the amide I vibrational normal mode was investigated in detail. The resultant data were analyzed in detail.",

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AU - Choi, Jun Ho

AU - Ham, Sihyun

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AB - A novel method combining the ab initio calculation and TDC model was established and used to construct the corresponding Hessian matrices of MbCO and flavodoxin proteins. After carrying out the normal mode analyses, delocalization of the amide I vibrational normal mode was investigated in detail. The resultant data were analyzed in detail.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 14

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Inter-peptide interaction and delocalization of amide I vibrational excitons in myoglobin and flavodoxin

Abstract

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