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. Bringing new drugs to the market remains one of the most strikingly inefficient processes in the world of high technology. Two-thirds of the $500-800MM required to produce a marketable drug is spent on unforeseen failures in early development. Computer methodologies designed to predict the behavior and properties of drug candidates have shown promise in bringing these costs down the goal is to discover failures in simulation rather than in prototyping. The Car group and researchers at Targacept Inc. and Wake Forest University are creating a software package that will significantly advance the current state of the art in computer aided drug design. The underlying innovation is the adaptation of a simulation methodology with unparalleled accuracy to the realm of drug discovery. The Car-Parrinello method allows one to dynamically simulate chemical systems using the most accurate formalism currently available quantum mechanics. This methodology requires no parameterization or subjective input, thus circumventing many of the obstacles investigators currently face. The software system in development contains a suite of applications familiar to computational chemists and molecular modelers. A commercialized Car-Parrinello software package is expected to have a noteworthy impact on the pharmaceutical industry by providing better predictions about the molecular properties of drug candidates. This software will likely find wide applicability in other simulation fields. We are currently seeking high-performance computing resources to accelerate our validation of this new software tool.
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