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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.

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Membrane permeation

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  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.

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