ATOMIC-RESOLUTION SIMULATIONS OF CONFORMATIONAL TRANSITIONS IN VIRAL CAPSID PRO

$1,091P41FY2010RRNIH

Carnegie-Mellon University, Pittsburgh PA

Investigators

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Abstract

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. This proposal requests CPU time on TeraGrid resources for research aimed at understanding the assembly of viral proteins to form capsids. The projects will examine the mechanisms of conformational transitions required for capsid formation in the proteins of two icosahedral viruses, and will study the association/dissociation of HIV capsid proteins. The simulations will use NAMD to simulate proteins in explicit water. Because conformational transitions and association events are not accessible to straightforward molecular dynamics simulations, the simulations will use recently developed path sampling methodologies to focus simulation time on the transitions. The proposed work is funded by the NIH NIAID (Award No. R01AI080791).

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