Previous Thread
Next Thread
Print Thread
"In Vacuo" Transmembrane Peptide Simulation ...
#12521 11/22/06 11:42 PM
Joined: May 2006
Posts: 11
G
Forum Member
OP Offline
Forum Member
G
Joined: May 2006
Posts: 11
..well, we all know that the charmm FF is not tailored for use in gas phase or even vacuum simulation.
Even so, I would like to ask if someone has significant experience in this field or could give advice which modifications of partial charges have to be made to get a more reasonable model e.g. for ion mobility mass spectrometry experiments.
(I fully agree with all who claim that vacuum simulations are insufficient in order to understand membrane proteins; Nevertheless, it could be helpful to extract some ideas from "cheap" simulations and refine them in subsequent sophisticated/explicit solvent simulations)
David Minde

Re: "In Vacuo" Transmembrane Peptide Simulation ...
greenhorn #12522 11/29/06 01:35 PM
Joined: Oct 2003
Posts: 782
A
Forum Member
Offline
Forum Member
A
Joined: Oct 2003
Posts: 782

look into some of the implicit membrane models by Charlie Brooks or Themis Lazaridis.

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201

Moderated by  BRBrooks, lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.4
(Release build 20200307)
Responsive Width:

PHP: 5.6.33-0+deb8u1 Page Time: 0.009s Queries: 18 (0.005s) Memory: 0.8935 MB (Peak: 0.9589 MB) Data Comp: Off Server Time: 2021-01-20 00:09:34 UTC
Valid HTML 5 and Valid CSS