Name: Dr Brian Cheney
Institution: University of Southampton
Research: Membrane Permeation
Drs Brian Cheney and Jonathan Essex research membrane permeation of small molecules at the University of Southampton. They are interested in learning what physical and chemical features make a molecule a good or bad permeant, and in developing ways to quantify and estimate a molecule’s permeability.
Besides being fascinating from a basic science perspective, membrane permeation also has important economic and applied science ramifications. Millions of pounds sterling are lost throughout the drug discovery process due to the pursuit of lead compounds that turn out to be dead ends. One of the many reasons an otherwise promising drug candidate might fail is due to low permeability and hence low absorption into the body through the epithelial membrane of the gastrointestinal tract.
To estimate the thermodynamic and kinetic properties of small molecule permeation, the researchers turn to a computational strategy that depends on all-atom classical molecular dynamics (MD) simulations of a drug permeating through a membrane. The MD simulations require many millions of time-steps and would take several years on a modern desktop computer for each drug studied.
With this kind of computationally intensive scientific challenge ahead of them, the researchers turned to the NGS. They grid-enabled their modifications of the legacy molecular dynamics software package CHARMM, and collaborated with researchers at the University of Manchester and University College London to host their application on the NGS in the Application Hosting Environment. By using the NGS, the simulation time was cut from years per drug to about 2 weeks, allowing drug research to move forward much faster than would have otherwise been possible.
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