The historic pandemic faced by the international community today boldly demonstrates the
complexity and interconnectedness of the resource challenges we must better understand …

Epidemiological modelling has assisted in identifying interventions that reduce the impact of
COVID-19. The UK government relied, in part, on the CovidSim model to guide its policy to …

In the last few decades, multiscale modelling has emerged as one of the dominant
modelling paradigms in many areas of science and engineering. Its rise to dominance is …

The accurate prediction of the binding affinities of ligands to proteins is a major goal in drug
discovery and personalized medicine. The time taken to make such predictions is of similar …

The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …

The recent Covid-19 outbreak has had a tremendous impact on the world, and many
countries are struggling to help incoming patients and at the same time, rapidly enact new …

Binding free energies of bromodomain inhibitors are calculated with recently formulated
approaches, namely ESMACS (enhanced sampling of molecular dynamics with …

We expect that multiscale simulations will be one of the main high performance computing
workloads in the exascale era. We propose multiscale computing patterns as a generic …

We subject a series of five protein–ligand systems which contain important SARS-CoV-2
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …

The challenge of understanding refugee movements is huge and affects countries
worldwide on a daily basis. Yet, in terms of simulation, the challenge appears to have been …