|The Center for Structural Biology (CSB, csb.vanderbilt.edu), works with Vanderbilt collaborators through its computational outreach program, to bring a structural view to their research problems. This trans-institutional program has served dozens of Departments, Institutes, and Centers across campus. Projects often call for building homology models for proteins of unknown structure, performing energetic analysis of mutations, or structure-based drug design. We also use molecular dynamics calculations to simulate motions and conformational changes of protein systems, to gain insight into how these molecular machines function. Projects are conducted by Jonathan Sheehan, Ph.D. and Jarrod Smith, Ph.D. Professors Jens Meiler and Terry Lybrand act as consultants.The Meiler Laboratory (www.meilerlab.org)seeks to fuse computational and experimental efforts to investigate proteins, the fundamental molecules of biology, and their interactions with small molecule substrates, therapeutics, or probes. We develop computational methods with three major ambitions in mind.
ACCRE enables us to split a single large problem that would otherwise take months to complete, across scores of computers running in parallel. ACCRE provides central processing units (CPUs) as well as graphics processing units (GPUs) tailored for our needs unlocking a significant research tool that was previously unavailable to our outreach collaborations. For example:
Professor Walter Chazin’s page
Professor Jens Meiler’s page
Center for Structural Biology