物理化学学报Issue(7)：1309-1314,6.DOI:10.3866/PKU.WHXB201505111
非共价作用对气相中B-DNA双螺旋结构稳定性的贡献：基于GEBF方法的密度泛函理论计算
Contribution of Non-Covalent Interactions to the Gas-Phase Stability of the Double-Helix of B-DNA:A Density Functional Theory Study with GEBF Approach
摘要
Abstract
We employed the generalized energy-based fragmentation (GEBF) approach to investigate the gas-phase structures of B-DNA double-helices up to 10 base pairs at several theoretical levels. By comparing the results obtained using the M06-2X functional and other methods (including the B3LYP, B3LYP-vdW, and TPSS functionals), we found that the absence of stacking interactions could lead to the enlargement of the vertical distance between adjacent bases. The magnitude of this enlargement of the vertical distance quickly decreases as the length of the double-helix increases. The gas-phase stabilization of the double-helical structure of B-DNA is a cooperative effect, in which hydrogen bonding plays a more important role than stacking interaction does up to 10 base pairs.关键词
碱基对/氢键/基于能量的分子片方法/π-π堆积作用Key words
Base pair/Hydrogen bond/Generalized energy-based fragmentation approach/π-πstacking interaction分类
化学化工引用本文复制引用
花书贵,金浩,欧阳永中..非共价作用对气相中B-DNA双螺旋结构稳定性的贡献：基于GEBF方法的密度泛函理论计算[J].物理化学学报,2015,(7):1309-1314,6.基金项目
The project was supported by the Natural Science Foundation in Jiangsu Province of China (BK20130748), Natural Science Fund for Colleges and Universities in Jiangsu Province of China (13KJB150012), Jiangxi Provincial Natural Science Foundation of China (20142BAB213010), and National Natural Science Foundation of China (21405013).江苏省自然科学基金(BK20130748),江苏省高校自然科学研究项目(13KJB150012),江西省自然科学基金(20142BAB213010)和国家自然科学基金(21405013)资助项目 （BK20130748）
