Multiscale Modelization in a Small Virus: Mechanism of proton channeling and its role in triggering capsid disassemble

BELELLI, PATRICIA GABRIELA; MACHADO, M; VISO, JUAN; AMUNDARAIN, MARÍA JULIA; LOPEZ-MARIJUAN, IBAI; BRANDA, M.M.; COSTABEL, MARCELO; PANTANO, SERGIO; GONZALEZ, H; GUERIN, DIEGO; ZAMARREÑO, FERNANDO

Montevideo

Congreso; 42 Congreso Internacional de Químicos Teóricos de Expresión Latina (Quitel 2016); 2016

Grupo Elis

In this work we present a physical and chemical explanation of the three concerted processes involved in the genome release of an icosahedral and non-enveloped virus, Triatoma virus. For this purpose, we recover an old hypothesis predicting the existence of an ion channel along the capsid 5-fold symmetry axis. Through a multiscale computational calculation, we describe how the protein shell senses the pH by means of an unidirectional Grotthus mechanism. The proton transport through a water wire promotes the appearence of internal electrostatic forces due to the inbalance of RNA neutralizing counterions. Finally, the capsid destabilizes and cracks allowing the genome release.These calculations are in line with current experimental data and describe for the first time the cascade of events that produce the disassembly of an icosahedral viral capsid.