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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Conformational and Vibrational analysis of Glucopyranose in aqueous solution: A combined study of quantum mechanical calculation and QM/MM-MD Simulations

2013년 8월 20일 14시 57분 38초
PHYS.P-265 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 16일 (수요일) 16:00~19:00
저자 및
Nizam Uddin, 최철호1,*
경북대학교 일반대학원 화학과, Korea
1경북대학교 화학과, Korea
The standard agent glucose has been the subject of numerous experimental and theoretical studies, especially in the aqueous environments which are present in most biochem-ical processes. The impact of the solvation process on the vibrational spectra of glucose in the mid-infrared region is investigated in this work. The association process of glucose in aqueous solution was studied by a combination of quantum mechanical calculations and QM/MM-MD simulations for glucose with 290 TIP5P water molecules. Con?gurations in which the water molecules created a favorable network completely around and under glucose were found to have low energy for both α and β anomers. Quantum mechanical calculation of the α/β anomeric ratio using MP2/cc-pVTZ level gave, ~32/68%, highly favoring the β anomer in good agreement with the experimental ~36/64% value. An approximate hydroxymethyl population was obtained by noting average relative energies among the three conformational states, gg, gt, and tg. MD simulation shows that in both α (gg : gt : tg = 57.2 : 42.8 : 0.07 and β (gg : gt : tg = 56.48 : 43.19 : 0.33 (%) rotamer complexes the gg conformation was favored over the gt state, with the tg conformations all being of higher energy making little or no contri-bution to the rotamer population is in good agreement with Experimental homo nuclear J-coupling data. Our simulation shows experimental vibrational spectrum is closely related with gauche-gauce (ω=-60) conformer.