肽核酸与脱氧核糖核酸中的氢键相互作用：一项比较研究。

Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study.

作者信息

Herbert Holly Elizabeth, Halls Mathew D, Hratchian Hrant P, Raghavachari Krishnan

机构信息

Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.

出版信息

J Phys Chem B. 2006 Feb 23;110(7):3336-43. doi: 10.1021/jp055865j.

DOI:10.1021/jp055865j

PMID:16494348

Abstract

Peptide nucleic acid (PNA) is a synthetic analogue of deoxyribonucleic acid (DNA) capable of tightly binding to itself and DNA with high specificity. Using hybrid density functional methods, hydrogen-bond (H-bond) strengths have been evaluated for isolated Watson-Crick base pairs, PNA base pairs, and charged as well as neutral DNA base pairs. Heterogeneous base pairs of PNA with charged and neutral DNA have also been investigated. The competing effects of short-range H-bonding and long-range Coulombic repulsions in charged DNA base pairs have been analyzed. Polarizable continuum models have been employed to evaluate solvation effects on the binding energies.

摘要

肽核酸（PNA）是脱氧核糖核酸（DNA）的一种合成类似物，能够以高特异性与自身及DNA紧密结合。使用杂化密度泛函方法，对孤立的沃森-克里克碱基对、PNA碱基对、带电荷及中性的DNA碱基对的氢键（H键）强度进行了评估。还研究了PNA与带电荷及中性DNA的异质碱基对。分析了带电荷DNA碱基对中短程H键和长程库仑排斥的竞争效应。采用极化连续介质模型来评估溶剂化对结合能的影响。