Tag: Schrodinger

New Approach to Computationally Designing Drugs for GPCRs

Sep 8, 2016 |

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)

Cycling through Genomics and Other Cloud HPC Applications

Jun 24, 2013 |

HPC in the Cloud caught up with Cycle Computing CEO and Co-Founder Jason Stowe, where he discussed the company’s efforts in aiding Schrodinger, Inc., a company focused on chemical simulation for biotechnical and pharmaceutical purposes, in their efforts as they won Bio-IT World’s best practices award last month.

Cycle Spins Up 50,000-core Cluster in Amazon Cloud

Apr 24, 2012 |

The case for utility supercomputing just got a lot bigger, literally. Cycle Computing has created a 50,000-core virtual supercomputer to assist in the development of novel drug compounds for cancer research.