INSIGHT INTO BIOMOLECULAR STRUCTURE, DYNAMICS, INTERACTIONS AND ENERGETIC FROM

Carnegie-Mellon University, Pittsburgh PA

Investigators

Linked publications & trials

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. Renewal of access to TRAC computational resources is requested to support a large series of collaborative projects in the Cheatham lab at the University of Utah centering on the development and application of biomolecular simulation methods to give insight into biomolecular structure, dynamics, interactions and energetics. Our lab is one of the AMBER developers and has a strong aim to test, assess, validate and break existing methods and force fields in order to improve them. Application projects beyond assessment, validation and force field development in 2011 include the following, with experimental collaborators in parentheses: design of hemostatic peptides (Davis, Utah), design of Hepatitis C virus inhibitors targeting RNA (Davis, Rainier, Hagedorn @ Utah), RNA dynamics (Hall, WUSTL), design of better protein-protein interfaces (Lim, Utah), identification of cytochrome P450 metabolites (Yost, Utah), and characterization of SAXS for dynamic proteins (Blumenthal, Utah).