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首页> 外文期刊>Chirality: The pharmacological, biological, and chemical consequences of molecular asymmetry >Molecular Dynamics Study on the Conformational Flexibility and Energetics in Aqueous Solution of Methylated beta-Cyclodextrins
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Molecular Dynamics Study on the Conformational Flexibility and Energetics in Aqueous Solution of Methylated beta-Cyclodextrins

机译：甲基化β-环糊精水溶液构象柔性和能量的分子动力学研究

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摘要

All possible methylated P-cyclodextrins (CDs) with C7-symmetry have been studied by molecular dynamics simulations, in gas phase and in water solution. Energetic and structural information were obtained from the trajectory analysis. CD flexibility increases with degree of methylation, very likely due to the concomitant reduction of the intramolecular hydrogen bonds. Solvation-free energy was computed for each of the studied CDs using the MM/GBSA method. An analysis of radial distribution functions was used to determine distribution of solvent molecules around the 02, 03, and 06. The number of solvent molecules around these oxygens decreases with an increase in the degree of methylation. The AS contribution from solvent thus becomes more positive when the degree of methylation increases and, consequently, the overall Delta G in water diminishes. Chirality 20:1127-1133, 2008. (C) 2008 Wiley-Liss, Inc.
机译：通过分子动力学模拟，在气相和水溶液中研究了所有具有C7对称性的甲基化P-环糊精（CD）。从轨迹分析中获得了能量和结构信息。 CD的柔韧性随甲基化程度的增加而增加，这很可能是由于分子内氢键的同时减少所致。使用MM / GBSA方法计算每个研究CD的无溶剂能。使用径向分布函数分析来确定02、03和06附近溶剂分子的分布。这些氧周围溶剂分子的数量随着甲基化程度的增加而减少。因此，当甲基化程度增加时，来自溶剂的AS贡献将变得更正，因此，水中的总Delta G减小。手性20：1127-1133，2008.（C）2008 Wiley-Liss，Inc.

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