Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Møller-Plesset perturbation (MP2.5) scheme

详细信息    查看全文

• 作者：Haruka Yamada^a ; Yuji Mochizuki^a ; ^b ; ^{fullmoon@rikkyo.ac.jp} ; Kaori Fukuzawa^b ; ^c ; Yoshio Okiyama^b ; Yuto Komeiji^d
• 关键词：Fragment molecular orbital ; FMO ; Interaction energy ; Perturbation calculation ; DNA ; Base pair
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：1101
• 期：Complete
• 页码：46-54
• 全文大小：2315 K
• 卷排序：1101

文摘

We performed a series of FMO-based calculations on the interactions among base moieties of DNA. Our best estimates were obtained at the MP2.5/MCP-dzp level. It was found that the stacking interaction is more sensitive to environmental effect than is the Watson-Crick H-bonding.