• Subscribe

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

Join the conversation

Do you have story ideas or something to contribute? Let us know!

Copyright © 2019 Science Node ™  |  Privacy Notice  |  Sitemap

Disclaimer: While Science Node ™ does its best to provide complete and up-to-date information, it does not warrant that the information is error-free and disclaims all liability with respect to results from the use of the information.

Republish

We encourage you to republish this article online and in print, it’s free under our creative commons attribution license, but please follow some simple guidelines:
  1. You have to credit our authors.
  2. You have to credit ScienceNode.org — where possible include our logo with a link back to the original article.
  3. You can simply run the first few lines of the article and then add: “Read the full article on ScienceNode.org” containing a link back to the original article.
  4. The easiest way to get the article on your site is to embed the code below.