Peter Coveney’s group at UCL have had a paper accepted for a talk IEEE eScience 2018. The paper is about “Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations”. The IEEE eScience conference 2018 takes place in Amsterdam on 29 October – 1 November 2018.
Our work executing and managing large and complex campaigns of ligand binding simulations (using our domain specific middleware, HTBAC) has won the 11th IEEE International Scalable Computing Challenge (SCALE 2018) at the IEEE/ACM International Symposium on Cluster, Cloud, and Grid Computing (CCGrid) 2018 held in Washington DC. The prize rewards real-world problem solving using computing…
Deadline extended to Feb 1st 2018! Call for papers for the Multiscale Modelling and Simulation Workshop, 15th edition. The workshop will be held at the International Conference on Computational Science, Wuxi, China, home to the world’s largest supercomputer, on 11-13 June 2018. For more information, follow the link
Peter Coveney and Chris Greenwell have authored an article “The cross-subsidy of research by teaching is a myth” on Times Higher Education (THE), the article addresses the fiction of academic research being loss-making, which is used to draw more money to the centres of universities. You can read the article here.
A CompBioMed job vacancy is now available at UCL, deadline for applications is Jan 5th. The post is for a Research Associate in Computational Molecular Dynamics. For more information, please follow the link.
A number of CompBioMed partners have been awarded a two year project at Leibniz Supercomputing Centre with an allocation on SuperMUC of 28 million core hours over two years, effective immediately. The project is led by Prof Dr Dieter Kranzmüller, Director of LRZ and Professor of Computer Science at Ludwig Maximillians Universitet, Munich. Partners include…
Peter Coveney gave a talk on “Rapid, Accurate & Reliable Binding Affinity Calculations for Drug Discovery” at the “High Performance Computing in Life Sciences” session at ISC 2017 on June 20th.
Peter Coveney gave a keynote talk at IWSG 2017 on Exploiting International e-Infrastructures for Large Scale Computational Science, with a focus on medical simulation scenarios.
Congratulations to Fiona Naughton, Matteo Aldeghi, and Wojciech Kopec, who won first, second, and third prize respectively for their superb posters at the CompBioMed Event “Free Energy Calculations from Molecular Simulation: Applications in Life and Medical Sciences” on May 31st 2017. Fiona’s poster covered interactions of pleckstrin homology domains with phosphatidylinositol phosphate lipids: structures and…
CompBioMed has published a paper on rapid and accurate assessment of GPCR–ligand interactions using the fragment molecular orbital-based density-functional tight-binding method. This paper is available now from the Journal of Computational Chemistry here.