Tag: Computational Biology
Modeling protein interactions with drugs has long been computationally challenging. One obstacle is these interactions often take relatively long to occur and conventional molecular dynamics simulation is insufficient. This week a group of researchers, using several EXSEDE supercomputers, report a hybrid in silico-experimental approach that shows promise as a drug design tool for use with G protein-coupled receptors (GPCRs)
Sorting out computational biology’s future is tricky. It likely won’t be singular. First-principle, mechanistic simulation has so far proven challenging but could eventually become game changing. Meanwhile pattern recognition and matching in massive ‘omics’ datasets have been extremely productive and likely to remain dominant at present. Now, an MIT professor and colleagues write that two Read more…
According to Dr. Klaus Schulten from the University of Illinois, the molecular dynamics and visualization programs NAMD and VMD, which serve over 300,000 registered users in many fields of biology and medicine, are pushing the limits of extreme scale computational biology. Schulten says these programs can operate on a wide variety of hardware and offer Read more…
Computational biologists tweak PageRank to correlate protein markers with disease progression.
A chat with Paul Rejto, head of Computational Biology at Pfizer Oncology.
NVIDIA has announced the Tesla Bio Workbench, a new program designed to bring together the computational components needed to run GPU-accelerated bioscience applications. The rationale is the same one NVIDIA’s been touting ever since it got into the high performance computing business: take advantage of the superior performance of the GPU in order to lower the entry point for HPC.
The Ranger supercomputer at the Texas Advanced Computing Center is helping to unravel life’s most important molecules.
TACC and the University of Texas Southwestern Medical Center are pairing electron microscopes with supercomputing resources to open the door to biological insights.