Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer
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...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2014
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| Online Access: | http://www.scopus.com/inward/record.url?eid=2-s2.0-84905294428&partnerID=40&md5=4a3df77fcc81aa1b48eb2b4b3af10a4c http://cmuir.cmu.ac.th/handle/6653943832/37641 |
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| Institution: | Chiang Mai University |
| Language: | English |