Simbios Researchers Publish Study Identifying New Targets for Cancer Drug Design Using Simulations of the Protein c-src kinase
Simbios researchers Diwakar Shukla and Vijay Pande have just published a study identifying new targets for cancer drug design using simulations of a protein called c-src kinase. C-src is one of the most-studied targets for cancer therapy. Their simulation analyses are the first to reach the timescales associated with c-src's activation and deactivation process. They also uncovered previously unknown variations of c-src, which can be used in the design of new drugs. The study also demonstrates for the first time the ability of Dr. Pande's Folding@Home (http://folding.stanford.edu/) distributed computing infrastructure to not just simulate molecular folding, but to reveal how a molecule's shape changes in response to external stimuli, such as the binding of a drug. Folding@Home currently has over 160,000 CPUs and GPUs computing 15 million billion calculations per second, on the order of what top supercomputers do. The study appeared on-line today in Nature Communications. December 19, 2013
Simbios Researchers and Google Generate Unprecedented Simulation of a GPCR
Researchers at Stanford and Google have conducted an unprecedented, atom-scale simulation of the beta2 adrenergic receptor site's transformation, a feat that could have significant impact on drug design, and blaze the trail for specialized scientific projects on cloud computer systems. October 15, 2013
New Molecular Dynamics Method developed by past Visiting Scholar
OpenMM Visiting Scholar Steffen Lindert and a team of researchers recently demonstrated a new accelerated molecular dynamics (aMD) implementation that enhances sampling of the conformational space of biomolecules by several orders of magnitude. October 1, 2013
Skin Growth’s Role in Reconstructive Surgery
Simbios faculty Ellen Kuhl’s lab has developed skin growth modeling techniques that could improve reconstructive skin surgeries.