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N-H…O=C、C-H…O=C、N-H…N和C=H…N等氢键作用是蛋白质α-螺旋结构、β-折叠结构和DNA双螺旋结构形成的主要因素,在生物分子识别、蛋白质复制以及遗传信息传递等过程中起重要作用。准确快速计算生物体系中存在的N-H…O=C、C-H…O=C、N-H…N和C-H…N等氢键作用强度以及氢键强度随分子几何结构(距离和角度)变化的势能曲线对正确模拟(从而正确认识和理解)蛋白质折叠机制和DNA双螺旋结构形成机制等生物过程意义重大,对设计合成具有特殊功能的生物分子材料有重要指导价值。本文主要介绍了近年来建立的偶极-偶极氢键作用模型及其在快速预测多肽-多肽分子间和核酸碱基-多肽分子间氢键作用强度和氢键作用势能曲线方面的应用。
Hydrogen bonding such as NH ... O = C, CH ... O = C, NH ... N and C = H ... N is the main factor for the formation of protein α-helix structure, β-sheet structure and DNA double helix structure. , Protein replication and genetic information transfer process plays an important role. Accurately and quickly calculate the potential energy curves of the hydrogen bonding strength (NH ... O = C, CH ... O = C, NH ... N and CH ... N) existing in the biological system and the hydrogen bonding strength with the molecular geometry (distance and angle) Correctly modeling (correctly understanding and understanding) biological processes such as protein folding mechanism and DNA double helix formation mechanism are of great significance and have important guiding value for the design and synthesis of biomolecular materials with special functions. This paper mainly introduces the dipole-dipole hydrogen bond model established in recent years and its application in rapidly predicting the hydrogen bond strength and the potential energy curve of hydrogen bonding between polypeptide-polypeptide molecules and nucleic acid-base-peptide molecules.