Investigation of potential anti-Covid-19 drugs based on the inhibition of the viral protein Sars-Cov-2 3a
THEORETICAL CHEMISTRY AND COMPUTATIONAL MODELING
Lab: LCPQ
Duration: 5 months full-time internship
Latest starting date: 01/03/2022
Localisation: LCPQ and LAAS
Supervisors:
Stefano Evangelisti stefano.evangelisti@univ-tlse3.fr
Marie Brut marie.brut@laas.fr
This research master's degree project could be followed by a PhD
Work package:
From the LCPQ side, the structures of Anthraquinone-type molecules will be studied, in order to optimize their geometries and find out their electric charges. The high-level CC-SD(T) algorithms will be used, as implemented in the MOLPRO chain. The optimized molecules will subsequently be studied at Moleculer-Dynamics level, in a collaboration with the LAAS researchers.
This internship will permit to deepen the scientific links between the two involved laboratories belonging to the University of Toulouse III and the University of Perugia, in a framework of an already existent collaboration within TCCM.
References:
Li, Qianqian, et al. "The impact of mutations in SARS-CoV-2 spike on viral infectivity and antigenicity." Cell 182.5 (2020): 1284-1294.
Freeman, Tracey L., and Talia H. Swartz. "Targeting the NLRP3 inflammasome in severe COVID-19." Frontiers in immunology 11 (2020): 1518.
Areas of expertise:
ab-initio calculations, molecular dynamics
Required skills for the internship:
Knowledge of Computational-Chemistry packages: MOLPRO, MOLCAS, AMBER