COBRE: LOUISVILLE RES FOUND INC: CORE C: MOLECULAR MODELING FACILITY

点击翻译按钮获取中文摘要

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. The goals of the COBRE in Molecular Targets Molecular Modeling Core Facility have not changed. The Molecular Modeling Core Facility, operated by Dr. John Trent, is a state-of-the-art molecular modeling facility that has the capability of providing models based on structural data obtained from either X-ray crystallographic or NMR studies. In particular, this facility has provided important molecular modeling services for Projects 1, 2, 3, and 4. Using homology modeling and virtual screening of potential inhibitors, Dr. Trent has made very important contributions on a collaborative basis to members of each COBRE-MT project. This facility is located within the Brown Cancer Center. The capabilities of the facility include techniques such as explicitly solvated molecular dynamics, homology modeling, docking, virtual screening, ESP calculations, and conformational searching. For Dr. Geoffrey Clark's project (7), the Core C is performing virtual screens on two targets. Finding new drug templates for two projects demonstrates excellent progress and represents a relatively unique hit rate.