iSGTW - International Science Grid This Week
iSGTW - International Science Grid This Week
Null

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

Tags:



Null
 iSGTW 22 December 2010

Feature – Army of Women allies with CaBIG for online longitudinal studies

Special Announcement - iSGTW on Holiday

Video of the Week - Learn about LiDAR

 Announcements

NeHC launches social media

PRACE announces third Tier-0 machine

iRODS 2011 User Group Meeting

Jobs in distributed computing

 Subscribe

Enter your email address to subscribe to iSGTW.

Unsubscribe

 iSGTW Blog Watch

Keep up with the grid’s blogosphere

 Mark your calendar

December 2010

13-18, AGU Fall Meeting

14-16, UCC 2010

17, ICETI 2011 and ICSIT 2011

24, Abstract Submission deadline, EGI User Forum

 

January 2011

11, HPCS 2011 Submission Deadline

11, SPCloud 2011

22, ALENEX11

30 Jan – 3 Feb, ESCC/Internet2

 

February 2011

1 - 4, GlobusWorld '11

2, Lift 11

15 - 16, Cloudscape III


More calendar items . . .

 

FooterINFSOMEuropean CommissionDepartment of EnergyNational¬†Science¬†Foundation RSSHeadlines | Site Map