Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer

• Main Authors: Kungwan,N., Ogata,Y., Hannongbua,S., Tachikawa,M.
• 格式: Article
• 出版: Springer New York 2015
• 主題: Physical and Theoretical Chemistry
• 在線閱讀: http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84905294428&origin=inward; http://cmuir.cmu.ac.th/handle/6653943832/38747

The structure of 7-azaindole dimer (7AI2) as a model compound for DNA base pair has been studied by classical molecular dynamics (MD) and path integral molecular dynamics (PIMD) simulations on the semi-empirical PM6 potential energy surface at various temperatures, to investigate the nuclear quantum...