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Home > iSGTW 21 October 2009 > Image - Molecules CHARMM their way through


Image of the week - Molecules CHARMM their way through

Simulation performed on the NGS of a drug permeating through a membrane. Image courtesy Brian Cheney, University of Southampton

You are looking at a computer simulation of how a drug permeates through a membrane.

The permeability of a molecule depends upon numerous physical and chemical properties. Brian Cheney and Jonathan Essex, researchers at Southampton University, UK, are investigating these properties using a modified version of the molecular dynamics software package CHARMM (Chemistry at HARvard Macromolecular Mechanics), in an attempt to quantify and estimate the permeability of molecules.

This is valuable for drug-development, because in order for a drug to be successful its active molecules must be easily absorbed through the membrane of the epithelial gastrointestinal tract.

The simulations would take several years on desktop computer for each drug studied, so the researchers rely on the processing power supplied by the UK National Grid Service (NGS), which cuts the processing time from years to just a couple of weeks per drug.

Seth Bell, iSGTW


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