• Publications
  • Influence
Survey of Multiscale and Multiphysics Applications and Communities
TLDR
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
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Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases
TLDR
We describe the Binding Affinity Calculator (BAC), a tool for the automated calculation of HIV-1 protease-ligand binding affinities. Expand
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Flexible composition and execution of high performance, high fidelity multiscale biomedical simulations
TLDR
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
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The application hosting environment: Lightweight middleware for grid-based computational science
TLDR
We describe the Application Hosting Environment (AHE) which we have developed to address some of these problems. Expand
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Patient-specific simulation as a basis for clinical decision-making
  • S. Sadiq, M. Mazzeo, +7 authors P. Coveney
  • Computer Science, Medicine
  • Philosophical Transactions of the Royal Society A…
  • 13 September 2008
TLDR
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
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Virtualizing access to scientific applications with the Application Hosting Environment
TLDR
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
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Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study
TLDR
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
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Clinically driven design of multi-scale cancer models: the ContraCancrum project paradigm
The challenge of modelling cancer presents a major opportunity to improve our ability to reduce mortality from malignant neoplasms, improve treatments and meet the demands associated with theExpand
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FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures
TLDR
We present FabSim, a toolkit developed to simplify and automate a range of computational tasks for researchers in diverse disciplines. Expand
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