S. Zasada

This concise review of multiscale applications and their source communities in the EU and US outlines differences and commonalities among approaches and identifies areas in which collaboration between disciplines could be particularly beneficial. Expand

We describe the Binding Affinity Calculator (BAC), a tool for the automated calculation of HIV-1 protease-ligand binding affinities. Expand

We present a modular approach for designing, constructing and executing multiscale simulations on a wide range of resources, from laptops to petascale supercomputers, including combinations of these. Expand

We describe the Application Hosting Environment (AHE) which we have developed to address some of these problems. Expand

Patient-specific medical simulation holds the promise of determining tailored medical treatment based on the characteristics of an individual patient (for example, using a genotypic assay of a sequence of DNA). Expand

The growing power and number of high performance computing resources made available through computational grids present major opportunities as well as a number of challenges to the user. Expand

Binding free energies of bromodomain inhibitors are calculated with recently formulated approaches, namely ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling). Expand

We present FabSim, a toolkit developed to simplify and automate a range of computational tasks for researchers in diverse disciplines. Expand