1 / 1

Membrane permeation

Membrane permeation. Brian Cheney, University of Southampton Researching 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.

nieve
Download Presentation

Membrane permeation

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript


  1. Membrane permeation • Brian Cheney, University of Southampton • Researching 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. • Important economically as millions of pounds are lost throughout the drug discovery process due to the pursuit of lead compounds that turn out to have unsuitable permeability. • To estimate small molecule permeation, all-atom classical molecular dynamics (MD) simulations of a drug permeating through a membranewere used. • The simulations require many millions of time-steps and would take several years on a modern desktop computer for each drug studied. • Using grid-enabled versions of the MD software package CHARMM on the NGS cut the simulation time from years per drug to about 2 weeks, allowing drug research to move forward much faster than would have otherwise been possible.

More Related