QM/MM model study on properties and structure of some antibiotics in gas phase: Comparison of energy and NMR chemical shift
QM/MM model study on properties and structure of some antibiotics in gas phase: Comparison of energy and NMR chemical shift
复制标题
一些抗生素气相性质和结构的QM/MM模型研究：能量和NMR化学位移的比较
DOI：
10.1134/s0006297906130190
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
H. Haeria
中科院分区：
文献类型：
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作者：
M. Monajjemi;M. Heshmata;H. Haeria
量子力学(QM)和分子力学(MM)方法的结合已经成为许多纯粹的QM和MM不适合的应用的替代工具。QM/MM方法已经被用于不同类型的问题，例如：结构生物学、表面现象和液相。在本文中，我们将这些方法用于抗生素，并对结果进行了比较。计算采用全从头算方法(HF/3-21G)、(HF/STO-3G)和QM/MM(ONIOM)方法，分别采用HF(3-21G)/AM1/UFF和HF(STO-3G)/AM1/UFF。我们发现QM/MM方法得到的几何构型是非常精确的，我们可以用这种快速方法来代替耗时的大分子从头算方法。比较了QM/MM方法和QM方法的能量值。在本工作中，我们比较了化学位移，并得出结论：QM/MM方法是一种扰动的全QM方法。青霉素、链霉素、青霉素、新霉素、卡那霉素、庆大霉素和阿莫西林的研究工作已经完成。
The combination of Quantum Mechanics (QM) and Molecular Mechanics (MM) methods has become an alternative tool for many applications for which pure QM and MM are not suitable. The QM/MM method has been used for different types of problems, for example: structural biology, surface phenomena, and liquid phase. In this paper, we have used these methods for antibiotics and then we compared results. The calculations were done by the full ab initio method (HF/3-21G) and the (HF/STO-3G) and QM/MM (ONIOM) method with HF (3-21G)/AM1/UFF and HF (STO-3G)/AM1/UFF. We found the geometry obtained by the QM/MM method to be very accurate, and we can use this rapid method in place of time consuming ab initio methods for large molecules. Comparison of energy values in the QM/MM and QM methods is given. In the present work, we compare chemical shifts and conclude that the QM/MM method is a perturbed full QM method. The work has been done on penicillin, streptomycin, benzyl penicillin, neomycin, kanamycin, gentamicin, and amoxicillin.