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JCP Article Selected for 2016 Editors Choice

Nuclear Quantum Effects in an HIV/Cancer Inhibitor


In 2016,CMSP scientists Ali Hassanali and Ralph Gebauer in collaboration with two Indian researchers, Subrahmanyam Sappati and Prasenjit Ghosh co-authored a publication in the Journal of Chemical Physics entitled 'Nuclear Quantum Effects in an HIV/Cancer Inhibitor: The Case of Ellipticine'. This article was recently selected as a 2016 Editors' Choice article.

The 2016 JCP Editors' Choice collection contains 70 articles selected by the editors as the most innovative and influential articles of 2016.

In this international collaboration, the researchers used first principles ab initio molecular dynamics simulations coupled with time-dependent density functional theory calculations to examine the effect of nuclear quantum effects on a organic molecule relevant for potential use as an HIV/Cancer inhibitor.