Hi all, I want to remind you about our next industry talk by Brannon Batson a hardware design engineer at D. E. Shaw Research. The talk "Using specialized hardware pipelines to massively accelerate molecular dynamics simulations in Anton 3" is online Wednesday 29 May 2024, 15:00 UK time. Free registration at https://www.ccpbiosim.ac.uk/deshaw2024. Abstract: At D. E. Shaw Research, we have designed and built multiple generations of highly successful special-purpose supercomputers for molecular dynamics simulations. The newest generation, Anton 3, achieves simulation speeds at least 100-fold faster than any other currently available supercomputer on a wide range of biomolecular systems. Anton machines are an essential foundational technology for our scientific and drug discovery efforts. This talk will describe how we co-design hardware, software, and algorithms to accelerate both research and drug discovery, focusing on how specialized hardware pipelines contribute to the enormous speedups that Anton machines achieve.
The June talk is Wednesday 19 June 2024, 14:00 UK time. This online talk "MDAnalysis and Alchemical Simulations" will be given by Richard Gowers, the project director at the Open Free Energy project. Free registration at https://www.ccpbiosim.ac.uk/mda-talk2024. Abstract: MDAnalysis is a popular Python package for the analysis of molecular dynamics simulation data. After introducing the package in broad strokes, this talk will give insight into how this package has been used and extended to process data coming from so-called "alchemical simulations"; where molecules are perturbed through non-physical states to provide estimates of properties such as binding affinities. Topics included will be biopolymer recognition, handling of multistate simulation data and analysing hybrid topology alchemical models. Best wishes, Sarah ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
