The translocation of polynucleotides across membranes is a fundamental biological process, with important technological and medical relevance. The translocation process is complex and is influenced by a range of factors including the diameter and inner surface of the pore, the secondary structure of the polymer, and interactions between polymer and protein. We have performed non-equilibrium constant velocity-steered molecular dynamics (cv-SMD) simulations of nucleic acid molecule translocation through the protein nanopore α-hemolysin and used Jarzynski's identity to determine the associated free energy profiles. Constant velocity-steered molecular dynamics (cv-SMD) is a type of non-equilibrium simulation that connects an atom or center of mass of a group of atoms via a harmonic spring (governed by a force or spring constant, k) to a constraint position which is moved at constant velocity.

With this approach we have been able to explain the observed differences in experimental translocation time through the nanopore between polyadenosine and polydeoxycytidine. Poly(A) and poly(dC) molecules of 100-200 bases in length exhibit a 20-fold difference in translocation time through HL in SCCR experiments. The translocation of both 25 base polynucleotides and single nucleotides through α-hemolysin has been investigated.

Maziar Nekovee has been invited for the second time in a row to exhibit his latest research at Royal Society's 'Labs to riches' event. The event is the Royal Society's national showcase for industrial-related research and is attended by leading industrialists, financiers and academics.

Application Hosting Environment (AHE) version 2.0 has been released. Version 2.0 of the software includes support for HARC reservations, computational steering, Globus/Unicore/GridSAM application launching, and cross-site MPIg application launching. Both client and server can be obtained from the download page. The server is supplied as a preconfigured VirtualBox virtual machine image. For details of how to run AHE 2.0 server, consult the Quick Start Guide. Read more about the release here.

Professor Peter Coveney, Director of the CCS, has been nominated one of the top 25 most influential figures in the world of engineering and technology today by Engineering & Technology magazine.

The CCS has been awarded a major new allocation of compute time under the US DoE's INCITE programme. The INCITE programme enables high-impact scientific advances through use of IBM Blue Gene/P supercomputer at the Argonne Leadership Computing Facility. Learn more about the INCITE projects here.

The GENIUS project has won the Transformational Science Award at TeraGrid 2008. The winning paper describes infrastructure and techniques developed in the project to support clinical neurosurgery procedures with real-time, three-dimensional simulation and analysis of blood flow in the brain. More details here.

We have been awarded a double membership of the TeraGrid 5K club for projects developing massively parallel lattice-Boltzmann simulations of complex fluids (32K cores) and studying unstable periodic orbits in turbulence (16K cores).

We are a major partner in the recently funded EU FP7 Virtual Physiological Human project and are leading the VPH Network of Excellence.

CCS member Mary-Ann Thyveetil has won a Wellcome Image Award 2008. Find out more here.