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.

Grant Number: 5P30GM140963-05
NIH Institute/Center: NIH
Principal Investigator: BRUCE BOWLER