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. Keywords: CPMD, enzyme catalysis, aqueous systems, anesthetics, ion channels Abstract: This proposal requests CPU time on the terascale computers Lemieux at the Pittsburgh Supercomputing Center as well as Tungsten at National Center for Supercomputing Applications in order to carry out ground-breaking large-scale ab initio and classical simulation studies relevant to chemical biology: Enzyme Catalysis, Aqueous Systems and Ion Channels. The simulations involve Density Functional Theory based Car-Parrinello molecular dynamics, hybrid quantum mechanics-molecular mechanics, classical molecular dynamics and Feynman Path Integral molecular dynamics. NSF and NIH fund these research projects.
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