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Multiscale Modeling Tools for Structural Biology

Charles L. Brooks, III, Ph.D.

Center Overview

The Center for Multiscale Modeling Tools for Structural Biology (MMTSB) develops and applies new modeling tools and methods that interface with problems in structural and functional biology. There is an increasingly vital need for structurally-based mechanical models of biomolecular assemblies, e.g., viruses, the ribosome, molecular motors and machines, in order to interpret and inform experiments coming from structure based methods such as X-yray diffraction and cryo-EM as well as single molecule methods such as optical tweezers, force induced mechanical deformations and AFM. Through a host of collaborators, the MMTSB is developing new tools and methods to address these driving biological and biomedical problems.

Impact on Human Health

The mission of the Center for Multiscale Modeling Tools in Structural Biology (MMTSB) is to develop, establish and test methods and models as realized in computer software to assist and inform structural biologists in the interrogation of macromolecular complexs of significant biomedical importance.

To provide the larges impact on the community of structural biologists and modelers, MMTSB provides software integrated into the widely used software packages CHARMM and Amber as well as novel methods for refinement of atomic level structures into single molecule electron density maps and interface layers (the MMTSB Tool Set) to enable rapid integration and implementation of modeling and model building pipelines using a host of molecular modeling and statistical packages.

MMTSB has partnered with the RCSB to develop and maintain an annotated structural data base of spherical virus structures as well as a stable of virus specific modeling tools to assist researchers in analyzing and modifying their virus capsid structures.

The MMTSB has pioneered the development of workshops and training programs to educate and teain biomedical reseachers in the use of their tools and methods.