DEVELOPMENT AND APPLICATION OF A NEW QM/MM METHOD

一种新的量子力学(QM)和分子力学(MM)的结合 提出了一种新的技术方案。该方法具有直观的分区方法 总能量转化为QM和MM贡献。QM的电子数 区域由可变的化学势和要求控制 不再需要定义明确的闭壳QM区域。这个 QM区域的贡献通过缓冲区方法来增强 一种绕过传统QM/MM组合的边界问题的方法 方法和质量管理结果的准确性有待提高。这种方法是 还建议将其应用于DNA分子体系。我们将重点关注 DNA分子甲基化的影响。该应用程序包括 对结构和能量进行了计算，并进行了模拟 DNA(胞嘧啶-5-)甲基转移酶的甲基化过程。我们希望这是 这项工作将为生物分子研究提供一种准确而有效的方法。 系统。

A new combined quantum mechanical (QM) and molecular mechanical (MM) technique is proposed. The method has an intuitive approach to partition total energy into QM and MM contributions. The number of electrons of QM region is controlled by a variable chemical potential and the requirement of a well-defined closed-shell QM region is no longer needed. The contribution of QM region is enhanced by a buffer region approach this approach circumvents the boundary problem in conventional combined QM/MM methods and the accuracy of QM results should be enhanced. This method is also proposed to apply to DNA molecular systems. We will focus on the effect of the methylation of DNA molecules. The application includes the calculations on structures and energies, and the simulation of the methylation process of DNA (Cytosine-5-)-methyltransferase. We hope this work will provide an accurate and efficient approach for biomolecular system.