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Multiscale and Hierarchal Modeling 

Multiscale Modeling Tools in Structural Biology
The Scripps Research Institute

“Development of multiscale protein modeling methods that combine low-resolution lattice models with all-atom models. Low-resolution models allow fast and efficient sampling over large areas of configurational space from extended to near-native protein conformations at limited accuracy. All-atom models provide a more accurate energetic description that is particularly useful in distinguishing near-native structures from native protein structures but limit extensive conformational sampling.”


Materials and Process Simulation Center (MSC)
California Institute of Technology

The Materials and Process Simulation Center (MSC) is a major resource center in the Beckman Institute at the California Institute of Technology. It is directed by William A. Goddard III, Charles and Mary Ferkel Professor of Chemistry and Applied Physics at Caltech and was established by him in July 1990 to expand the research activities of his group to better emphasize the application of the new methods of theory to critical problems of industrial interest…The objectives of the MSC are to:

•    Develop new theory, new methods, and new software essential to describe the properties of chemical, biological, and materials systems directly from first principles (without the necessity of empirical data)
•    Validate these new methods by application to problems well characterized experimentally
•    Apply the new methods to critical problems faced by scientists and engineers in industry and academia
•    Develop specific engineering models essential to optimization of new materials for performance, economics, or environment by industry by tackling applied problems of key critical to industry
•    Develop solutions to critical bottlenecks for applications of theory, modeling and simulation to development of advanced materials for society
•    Transfer this technology to industry through collaborations, publications, and workshops
•    Assist industrial and government laboratories with support and guidance on theory, modeling, and simulation.