Development of a knowledge-based potential for crystals of small organic molecules:: Calculation of energy surfaces for C=0•••H-N hydrogen bonds
Development of a knowledge-based potential for crystals of small organic molecules:: Calculation of energy surfaces for C=0•••H-N hydrogen bonds
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DOI：
10.1021/jp000644t
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发表时间：
2000-08-10
影响因子：
3.3
通讯作者：
Shakhnovich, EI
中科院分区：
文献类型：
--
作者：
Grzybowski, BA;Ishchenko, AV;Shakhnovich, EI
本文描述了从存储在剑桥结构数据库中的统计信息推导分子间相互作用的基于知识的势。我们开发了一种统计力学方法，涉及到数据库中的分子间接触的发生，他们的能量。我们的方法使我们能够量化（以能量的形式）相互作用的几何偏好。我们使用我们的方法来构建能量映射的羰基氧和氨基氢之间的氢键。我们的研究结果表明这种类型的氢键的高取向选择性。
This paper describes the derivation of a Knowledge-Based Potential for intermolecular interactions from the statistical information stored in the Cambridge Structural Database. We develop a statistical mechanical method that relates the occurrences of intermolecular contacts in the database to their energies. Our approach allows us to quantify (in the form of energy) the geometrical preferences of interactions. We use our method to construct energy maps for a hydrogen bond between carbonyl oxygen and amino hydrogen. Our results demonstrate high orientational selectivity of this type of hydrogen bonding.