Coronavirus simulations by researchers from the Brunel University London

Category Archives: News

VECMA on FETFX e-Magazine

VECMA was featured in a FETFX e-Magazine article titled ‘Reliability and Reproducibility in Computational Science: Can We Trust Algorithms?’. The article mentions the progress with VECMAtk in terms of facilitating reliability in computer simulations, and features the newly-produced VECMA video.

Self-assembly and dispersion of graphene oxide structures in polymers

Graphene oxide is extremely versatile, with potential applications in many engineering fields. But for its effective use, control of its structure is essential. For instance, thin films and membranes require highly ordered nanoparticle arrangements; composites require dispersed nanoparticles, and hydrogels require 3D porous arrangements. However, the structure of graphene oxide can vary significantly depending on…

Online Conference: Multiscale Modelling, Uncertainty Quantification and the Reliability of Computer Simulations

Date: 11-12 June 2020 Event type: Online Conference Platform: Zoom and Youtube (link provided upon registration) Programme: Download Publications: Proceedings published and openly accessible on SpringerLink as well as on the ICCS archive. VECMA held an online conference on 11-12 June 2020 on “Multiscale Modelling, Uncertainty Quantification and the Reliability of Computer Simulations”. The conference…

Month 18 release of the VECMA VVUQ Toolkit

We are pleased to announce the Month 18 release of the VECMA VVUQ Toolkit (VECMAtk). The VECMAtk provides several tools for end users to capture complex scenarios, applied to applications in wide science and engineering domains, and used to run multiscale simulations on any desktop, cluster or supercomputing platform. Some new features have been added…

Spreading our climate research across the general public

We are spreading our climate research widely across the general public. Researchers from the VECMA project has recently drafted an article for the Conversation around our migration models, and featuring VECMA among many other things. Please find the article here: https://theconversation.com/climate-refugees-why-we-cant-yet-predict-where-millions-of-displaced-people-will-go-119414

UCL methodology outperforms commercial solutions for protein-drug binding affinity calculations

A joint UCL / Janssen team has performed a statistically robust head-to-head comparison between the Centre for Computational Science’s high performance computational method, TIES, and that offered by a commercial provider, Schrödinger Inc, FEP+, for calculating relative free energies of binding of candidate drugs to target proteins. TIES and FEP+ use different so-called “alchemical” free…