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

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

© 2014, Springer-Verlag Berlin Heidelberg. The structure of 7-azaindole dimer (7AI 2 ) 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 tem...

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Main Authors:	Nawee Kungwan, Yudai Ogata, Supa Hannongbua, Masanori Tachikawa
格式:	雜誌
出版:	2018
在線閱讀:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84940879870&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/44979
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