Author Archives: Hugh Martin

CompBioMed Session at VPH2022

CompBioMed will host a session at the Virtual Physiological Human Conference 2022 (VPH2022). The session will be on “The role of exascale computing in Computational Biomedicine” and take place at 08:45-10:15 on Friday 9 September 2022. The session will address: How exascale supercomputers can help with complex multiphysics models: virtual populations in cardiovascular therapies; Mariano…

Introducing the CoronaBlog

The ongoing coronavirus pandemic is having a profound impact on how we go about our day to day lives and is dominating world news and conversation (conducted from the recommended social distances, or preferably via video chat or social media).  Since the outbreak was identified in Hubei Province, China in late December last year, the…

CompBioMed and Coronavirus

CompBioMed is active in a vast international consortium across Europe and USA working on urgent coronavirus research. Heading CompBioMed’s efforts in this collaboration is Prof Peter Coveney and the Centre for Computational Science (CCS) at University College London (UCL), together with Leibniz Rechenzentrum (LRZ) and Gauss Centre for Supercomputing (GCS) Director Prof Dieter Kranzlmüller. GCS@LRZ’s…

CompBioMed paper published on Ensemble-Based Replica Exchange Alchemical Free Energy Methods

Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding Agastya P. Bhati, Shunzhou Wan, and Peter V. Coveney Journal of Chemical Theory and Computation (2018) DOI: 10.1021/acs.jctc.8b01118 Mutations enable proteins to tailor molecular recognition with small-molecule ligands and other macromolecules, and can have a major impact on drug efficacy.…

CompBioMed research wins the 11th IEEE International Scalable Computing Challenge

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…

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