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Volumn 120, Issue 3, 2004, Pages 1477-1490

Non-Gaussian statistics of amide I mode frequency fluctuation of N-methylacetamide in methanol solution: Linear and nonlinear vibrational spectra

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; COMPUTER SIMULATION; EXTRAPOLATION; HYDROGEN BONDS; INFRARED SPECTROSCOPY; METHANOL; MOLECULAR VIBRATIONS; REGRESSION ANALYSIS; SOLVENTS; STATISTICAL METHODS;

EID: 1142267520     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1633549     Document Type: Article
Times cited : (135)

References (66)
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    • Infrared Spectroscopy of Biomolecules, edited by H. H. Mantsch and D. Chapman (Wiley-Liss, New York, 1996).
    • (1996) Infrared Spectroscopy of Biomolecules
  • 39
    • 0000742220 scopus 로고    scopus 로고
    • edited by S. H. Lin, A. A. Villaeys, and Y. Fujimura (World Scientific, Singapore)
    • M. Cho, Advances in Multiphon Processes and Spectroscopy, edited by S. H. Lin, A. A. Villaeys, and Y. Fujimura (World Scientific, Singapore, 1999), Vol. 12, p. 229.
    • (1999) Advances in Multiphon Processes and Spectroscopy , vol.12 , pp. 229
    • Cho, M.1
  • 62
    • 1142302456 scopus 로고    scopus 로고
    • note
    • MD simulation method and force field used in the present paper differ from those used by Woutersen et al. in Ref. 39. First of all, the AMBER program with parm99 force field was used in this work, whereas they used the GROMOS program with force field 43Al. However, since the NMA is a relatively rigid molecule unlike other polypeptide molecules, these differences in MD packages and force fields may not induce any notable difference. Secondly, we used no coupling scheme in the production run after the equilibration run at 298 K so that our MD was performed in the NVE condition. On the other hand, they employed the pressure and temperature couplings so that their simulation corresponds to the isothermal-isobaric ensemble. Nevertheless, it is believed that this should not be the reason why their conclusion differs from ours as to the number of H-bonded methanol molecules to the C = O group of the NMA. Thirdly, they used the SHAKE algorithm and their MD time step was 2 fs, whereas we did not use the SHAKE algorithm and our MD time step was 0.5 fs. The latter difference in simulation method is likely to be the reason. Futhermore, the quantum chemistry calculation studies of NMA-methanol clusters, which was presented in Sec. II A, support that the C = O group of the NMA can form two H-bonds with methanol molecules, similar to the cases of NMA-water clusters discussed in Ref. 41.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.