| Description: | 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 scientific 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. Our expertise also includes 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. |
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