Molecular Computation Core Facility

The Molecular Computation Core Facility (MCCF) provides the research community at the Center for Biomolecular Structure and Dynamics (CBSD) an environment tuned to address and facilitate their computational biochemistry investigations. The focus of the Core is to provide informed guidance to help investigators design and implement computational modeling strategies that appropriately and efficiently meet their research needs. To accomplish this goal, we offer our expertise, for both contracted services and training, in our expanding library of leading-edge modeling and discovery software platforms, including for structure-based drug design, traditional and accelerated molecular dynamics, ligand-receptor docking, quantum mechanics calculations, and comparative protein modeling. Our wide array of tools is matched with powerful, computation-oriented hardware, providing CBSD-affiliated investigators with ample resources and options to reach their research goals. Due to the theoretical nature of research at the MCCF, we promote computation strategies that integrate feedback from experimental methods. This approach not only helps validate in silico models, but also complements experimental data by providing insights into functionally relevant aspects of a system that are inaccessible to experimental approaches such as X-ray crystallography and fluorescence spectroscopy. The synergy from integrating theoretical and empirical approaches uniquely positions the MCCF to drive collaborative efforts between CBSD-affiliated researchers and other Core facilities.