The CENTER FOR MOLECULAR MODELING (CMM) is part of the Division of Computational Bioscience (DCB/CIT) of the National Institutes of Health. Our research involves the development and application of theoretical and computational methodologies, from ab initio quantum mechanics calculations of small organic molecules to molecular mechanics simulations of macromolecular systems. Our interests include the modeling of macromolecular structure, dynamics and thermodynamics, structure-function relationships of proteins, the treatment of solvation effects, enzyme mechanism, and ligand binding. 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's computational chemists and physicists maintain active collaborations with NIH investigators, mainly experimentalists and clinicians.

At CASP6, the CMM ranked among the best groups in the blind prediction of protein structure by comparative modeling.

For representative publications and specific research interests, see the CMM staff directory.

CMM scientists use high-performance computer hardware at the NIH, including a Beowulf cluster consisting of more than 3700 processors.

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's Institutes.