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.

CMM scientists use high-performance computer hardware at the NIH, including a Beowulf cluster consisting of more than 12000 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.

CMM staff

Peter J. Steinbach, Ph.D. Chief 301-496-1100
Yong S. Lee, Ph.D. Staff Scientist 301-435-3021
Sergio A. Hassan, Ph.D. Staff Scientist 301-402-1382

The CMM staff can be contacted simultaneously at

CMM publications

Center for Molecular Modeling (CMM), Office of Intramural Research (OIR)
Center for Information Technology (CIT), National Institutes of Health (NIH)
Building 12A, Rooms 2049 & 2051, Bethesda, Maryland 20892-5624
NIH campus map and photo of our location

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