Molecular force field development for saccharides using the SPASIBA spectroscopic potential. Force field parameters for alpha-D-glucose
Molecular force field development for saccharides using the SPASIBA spectroscopic potential. Force field parameters for alpha-D-glucose
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DOI：
10.1016/s0166-1280(97)00002-x
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发表时间：
1997-05-26
影响因子：
--
通讯作者：
Vergoten, G
中科院分区：
文献类型：
--
作者：
Durier, V;Tristram, F;Vergoten, G
已开发的SPASIBA势能函数的力场参数的反渗透。SPASIBA是从AMBER势能表达式中导出的，其中添加了一组Urey-Bradley-Shimanouchi光谱项。力场参数已被细化，以同时再现实验几何结构的晶体结构和红外和拉曼振动光谱。这些参数，其中包括结构和动力学方面的信心，可以用于进一步的分子力学和分子动力学研究。在目前的工作中，我们集中在α-D-葡萄糖和水的参数的发展。在力场开发的第一步中，单糖α-D-葡萄糖参数基于先前为SPASIBA势建立的分子内参数（烷烃、异构体、氨基酸、醇和醚）进行近似。由于氢键的影响很大，总是存在于糖中，因此研究了由具有11个氢键的α-D-葡萄糖+6 H（2）O组成的系统。由于葡萄糖振动光谱的归属不明确，使参数的确定变得复杂。另一方面，较小分子的光谱被正确地指定。氢键参数在一个小的系统，甲醇+水，然后转移到葡萄糖系统。(C)1997年Elsevier Science B.V.
Force field parameters for saccharides have been developed for the SPASIBA potential energy function. SPASIBA is derived from the AMBER potential energy expression to which a set of Urey-Bradley-Shimanouchi spectroscopic terms were added. Force field parameters have been refined in order to simultaneously reproduce experimental geometries from crystal structures and infrared and Raman vibrational spectra. These parameters which encompass structural and dynamical aspects can be used with confidence for further molecular mechanics and molecular dynamics studies. In the present work we concentrate on the development of parameters for alpha-D-glucose and water. In the first step of force field development, the monosaccharide alpha-D-glucose parameters were approximated based on intramolecular parameters previously established for the SPASIBA potential (alkanes, aliphatics, amino acids, alcohols and ethers). Because of the large influence of hydrogen bonds, always present in sugars, a system was studied that was composed of alpha-D-glucose + 6H(2)O with 11 hydrogen bonds. Uncertainties with the assignments of the vibrational spectra of glucose complicate the determination of the parameters. On the other hand, the spectra of smaller molecules were correctly assigned. Hydrogen bond parameters were developed on a small system, methanol + H2O, and then transferred to the glucose system. (C) 1997 Elsevier Science B.V.