DEVELOPMENT AND APPLICATION OF ADVANCED MOLECULAR DYNAMICS ALGORITHMS AND ANALY

$1,094P41FY2011RRNIH

Carnegie-Mellon University, Pittsburgh PA

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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. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. We are requesting a total of 4,135,000 SUs on a range of TeraGrid machines to support three distinct projects: 1) Prediction of the Human Adenovirus Protease Activation Pathway via the use of Nudged Elastic Band Molecular Dynamics Simulations. 2) Development of Novel Approaches for Analysis of Large Scale MD Simulations. 3) Simulations of the Catalytic Binding Module of Cellobiohydrolase-I using a combination of the AMBER FF99SB and GLYCAM06 force fields.

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