IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Analysis of the 5-fold symmetry axis of Triatoma Virus using Hybrid Molecular Dynamics.
Autor/es:
JUAN FRANCISCO VISO; FERNANDO ZAMARREÑO; MARÍA J. AMUNDARAIN; SERGIO PANTANO; DIEGO M.A. GUÉRIN; MARCELO D. COSTABEL
Lugar:
Trieste
Reunión:
Workshop; School in Computational Condensed Matter Physics.; 2015
Institución organizadora:
ICTP
Resumen:
n this work we study the capsid of the Triatoma Virus (TrV, Dicistroviridae: Cripavirus), aninsect virus whose capsid has icosahedral symmetry. We focused our attention to the 5-foldsymmetry axis in which exists a cavity or 'pore' that radially traverses the capsid. Althoughthis cavity has a narrowing at its middle part, fluctuations in the protein could allow thepassage of solvent molecules and/or ions. The TrV crystallographic structure shows that thecavity is partially filled with solvent molecules, but it also displays some unexplained densitybulges along the 5-fold axis.Using molecular dynamics simulations with the help of the Sirah Force-Field we were able tosimulate the whole capsid by means of a hybrid method of Coarse Grain ? MolecularMechanics (CG/MM). As result we observed the presence of a dehydrated region along thepore near a ring of Valines, which creates a supposed hydrophobic gate. Others simulationshowed that the presence of a magnesium ion near this region could lead to the pore fullhydration. This results correspond with the electronic density map.