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@article{8615a5c563db498bbf01d3e8cfbc56ee,
title = "Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution",
publisher = "Izdatel'stvo/Moskovskogo Gosudarstvennogo Universiteta im. M. V. Lomonosova",
author = "Jalkanen, {Karl J.} and Nieminen, {R. M.} and Jakob Bohr",
year = "2000",
volume = "41",
number = "6 Supplement",
pages = "4--7",
journal = "Moskovskii Gosudarstvennyi Universitet. Vestnik. Seriya 2: Khimiya",
issn = "0579-9384",

}

RIS

TY - JOUR

T1 - Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution

A1 - Jalkanen,Karl J.

A1 - Nieminen,R. M.

A1 - Bohr,Jakob

AU - Jalkanen,Karl J.

AU - Nieminen,R. M.

AU - Bohr,Jakob

PB - Izdatel'stvo/Moskovskogo Gosudarstvennogo Universiteta im. M. V. Lomonosova

PY - 2000

Y1 - 2000

N2 - The Raman and Raman optical activity (ROA) spectra of amino acids and small peptides in aqueous solution have been simulated by density functional theory and restricted Hartree/Fock methods. The treatment of the aqueous environment in treated in two ways. The water molecules in the first hydration shell which strongly interact with the molecule are treated explicitly while the waters in the bulk are treated by a continuum model. The structures are optimized and the harmonic force elds are calculated. The derivatives needed to simulate the Raman and ROA intensities are calculated from first principles. The simulated Raman and ROA spectra have been compared to recently meassured spectra on amino acids and peptides. The simulations and understanding from them are used to interpret the Raman and ROA spectra of proteins. A comparison to vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra is also given, and the complementarity of the information gained from the Raman and ROA spectra with that gained from VA and VCD spectra is discussed.

AB - The Raman and Raman optical activity (ROA) spectra of amino acids and small peptides in aqueous solution have been simulated by density functional theory and restricted Hartree/Fock methods. The treatment of the aqueous environment in treated in two ways. The water molecules in the first hydration shell which strongly interact with the molecule are treated explicitly while the waters in the bulk are treated by a continuum model. The structures are optimized and the harmonic force elds are calculated. The derivatives needed to simulate the Raman and ROA intensities are calculated from first principles. The simulated Raman and ROA spectra have been compared to recently meassured spectra on amino acids and peptides. The simulations and understanding from them are used to interpret the Raman and ROA spectra of proteins. A comparison to vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra is also given, and the complementarity of the information gained from the Raman and ROA spectra with that gained from VA and VCD spectra is discussed.

JO - Moskovskii Gosudarstvennyi Universitet. Vestnik. Seriya 2: Khimiya

JF - Moskovskii Gosudarstvennyi Universitet. Vestnik. Seriya 2: Khimiya

SN - 0579-9384

IS - 6 Supplement

VL - 41

SP - 4

EP - 7

ER -