Resource for Macromolecular Modeling and Bioinformatics
From BTRR
Overview
The resource studies large biomolecular processes in living cells, focusing on membrane proteins that mediate the exchange of materials and information across, in particular, biological membranes as well as the conversion between electro-osmotic, mechanical, and chemical energy. It also develops software for large-scale simulations. Software tools include nanoscale molecular dynamics (NAMD), a molecular dynamics simulation program used for classic, atomistic molecular dynamics simulations of large biomolecular aggregates; visual molecular dynamics (VMD), a molecular visualization program for displaying, animating, and analyzing both large and small biomolecular systems using three-dimensional (3-D) graphics and built-in scripting; BioCoRE, a Web-based, tool-oriented collaboratory for biomedical research and training.
Current Research
Current research includes interactive molecular dynamics (IMD) for the manipulation of molecular simulations with real-time force feedback and interactive display; investigations of aquaporin channels, mechanosensitive channel, ATP synthase, chloride channel, photosynthetic proteins, visual receptors, and proteins with mechanical functions; efficient evaluation of force fields and integration schemes for simulation of very large biomolecular systems; efficient distributed molecular dynamics programs on workstation clusters and massively parallel machines; and the continued development of NAMD, VMD, and BioCoRE.
