摘要
氢键对蛋白质、核酸以及DNA-蛋白质复合物的结构和功能有着重要影响,快速准确预测氢键复合物的结构及作用能十分重要,因此,提出了一种可快速准确预测N—H…O=C、C—H…O=C和O—H…O型氢键复合物作用能的可极化偶极-偶极作用模型.对此模型进行进一步发展,使之包含孤电子偶极的处理并将其推广到一系列不仅包含N—H…O=C、C—H…O=C型氢键,而且包含N—H…N型氢键的核酸碱基氢键复合物中,对这些复合物的平衡氢键距离和相互作用能进行了快速预测.结果表明:可极化模型的预测结果很好地重复了高水平从头算结果,但却更加快捷、省时,展示了可极化偶极-偶极作用模型的广阔应用前景.
Hydrogen bond plays an important role in the structure and functions of proteins,nucleic acids as well as in the specificity and structural stability of DNA-protein complexes.It is important to quick and accurate prediction of the structures and interaction energies of the hydrogen-bonded complexes.The polarizable dipole-dipole interaction model has been established and has been successfully used to rapidly and accurately calculate the interaction energies for the N-H…O=C,C-H…O=C and O-H…O hydrogen-bonded complexes.The polarizable dipole-dipole interaction model is further developed by adding lone-pair dipole moment treatment for the hydrogen-bonded base pairs that include not only N-H…O=C and C-H…O=C,but also N-H…N and used to calculate the hydrogen bond distances and interaction energies between monomers in hydrogen-bonded base pairs.It is found that the polarizable dipole-dipole interaction model not only reproduce the corresponding ab initio hydrogen bond distance and interaction energy results with a very good agreement,but also is very efficient.This shows that the polarizable dipole-dipole interaction model will be very useful in molecular modeling of large biological molecules.
出处
《辽宁师范大学学报（自然科学版）》
CAS
2016年第3期368-372,共5页
Journal of Liaoning Normal University:Natural Science Edition
基金
国家自然科学基金资助项目(21173109
21573098)
关键词
氢键作用
键偶极
孤电子偶极
碱基对
作用能
hydrogen bond
base pair
bond dipole
lone-pair dipole
interaction energy
