Wolfgang B Fischer
National Yang-Ming University, Taiwan
Title: Small viral channel forming proteins-structure based computational modeling and analysis Small viral channel forming proteins-structure based computational modeling and analysis Wolfgang B Fischer, National Yang-Ming University, Taiwan
Biography
Biography: Wolfgang B Fischer
Abstract
A large number of viruses encode small proteins which are expressed in the infected cell to form ion and small molecules
conducting channels. Th ese proteins are also called viroporins. For some of the viruses these proteins are essential for
infectivity cycle and thus, they comprise interesting drug targets. From the structural and mechanistic point of view, they
comprise interesting tools to study membrane protein assembly and dynamics in particular when the outcome of the assembly
is an ion conducting system. Computational tools play an important part in this investigation. Using a 2D docking tool
structural models of polytopic membrane proteins such as p7 of hepatitis C virus (HCV) with two transmembrane domains
(TMDs) and E5 of human papilloma virus – 16 (HPV-16) with three TMDs are generated in a putative functional form.
From molecular dynamics (MD) simulations of these proteins embedded in a hydrated lipid bilayer ion selectivity of these
proteins is investigated also by calculating potential of mean force (PMF) profi les of ions along the conducting pathway.
Th e calculations support weak selectivity of these channel proteins, strengthening the quality of the modeled structures. In
addition, full correlation analysis (FCA) provides insight into the dynamic of these proteins. Th e individual subunits of the
protein assemblies show asymmetric behavior during equilibrium dynamics, allowing for proposing several models of gating.