The Center for Molecular Modeling (CMM) develops and applies theoretical and computational
methods to biophysical problems at the molecular level. Our work encompasses a broad range of topics relevant to medicine, from quantum mechanical calculations of small organic molecules to classical simulations of macromolecular systems (see tutorial). Specific topics include the physical and chemical modeling of proteins and nucleic acids, the structure, dynamics, thermodynamics, and function of biological systems, enzyme mechanism, protein-ligand association/dissociation, and multiprotein complexation/aggregation. Follow the links of staff members below for more details. We are also interested in the application
of mathematical and statistical methods (e.g., maximum entropy formalism) to data analysis and image reconstruction problems.
The CMM maintains active collaborations with NIH investigators, mainly
experimentalists and clinicians.
The CMM is a major supplier of computational and molecular modeling resources to the NIH research community
and sponsors the inter-institute MOLECULAR MODELING
INTEREST GROUP (MMIG). We have used the
NIH network to create a distributed environment (MMIGNET) with state-of-the-art
computer software that can be accessed from workstations maintained by individual laboratories throughout the NIH.