• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >The intermolecular dimer potential for guanine
【24h】

The intermolecular dimer potential for guanine

机译：鸟嘌呤的分子间二聚体潜力

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The ab initio intermolecular potential of guanine has been developed with the help of a combination of symmetry-adapted perturbation theory and density functional theory (DFT). The resulting potential has been globally optimized to locate the guanine cluster structures up to tetramers. It has been found that the new potential is able to reproduce the known guanine cluster structures, especially the guanine quartet stabilized by Hoogsteen hydrogen bonds, in addition to new low-energy conformers. The performance of the potential was also compared with the AMBER force field as well as DFT-D and MP2 levels of theory. The model potential is in agreement with the ab initio methods and it shows a better performance compared to AMBER. Therefore, it can be further exploited in molecular dynamics or global optimizations to determine the structure and energy of much larger guanine clusters. Published by AIP Publishing.
机译：鸟嘌呤的AB初始分子间潜力是在对称适应的扰动理论和密度泛函理论（DFT）的组合的帮助下开发的。 得到的潜力已经全球优化，以定位鸟嘌呤簇结构直到四聚体。 已经发现，除了新的低能量蜂胶之外，新电位能够再现已知的鸟嘌呤簇结构，尤其是通过Hoogsteen氢键稳定的鸟嘌呤四重奏。 也与琥珀力场以及DFT-D和MP2理论水平进行比较了潜力的性能。 模型潜力与AB Initio方法一致，与琥珀相比，它显示出更好的性能。 因此，可以进一步利用分子动力学或全球优化，以确定大多数巨大簇的结构和能量。 通过AIP发布发布。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号