Previous Thread
Next Thread
Print Thread
Joined: Mar 2007
Posts: 82
stefane Offline OP
Forum Member
OP Offline
Forum Member
Joined: Mar 2007
Posts: 82
Dear CHARMM users,

I would like to simulate the LH2 complex and its pigments with the CHARMM force field. My problem is for one pigment of the complex : rhodopsin glucoside (see attached image). Before to ask this question I have read the Keeno's negative response about the LUTEIN

http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26707#Post26707

Since my molecule is very similar to LUTEIN , I don't know if is possible to obtain a good model for my molecule with the current version of the CHARMM force field. My first approach is to use for the sugar and the alkyl parts of the molecule the CHARMM carbohydrate and the alkane parameters, respectively. Can you confirm this ?

Many thanks for your response (and happy new year to all, it is not to late ;0).

A bientot

Stephane




Attached Images
Rhodopsine_Glucoside.gif
Last edited by stefane; 01/23/12 10:26 PM.
Joined: Dec 2005
Posts: 1,535
Forum Member
Offline
Forum Member
Joined: Dec 2005
Posts: 1,535
Umm... the post you're linking to has me saying that (paraphrasing here) the other poster's carotenoids would be straightforward except that the epoxide and allene groups (as well as the metal chelation in the unrelated compound) would cause some difficulties. AFAICS, there's no epoxide, allene or metal chelation in your compound, donc pas de problème.

Joined: Mar 2007
Posts: 82
stefane Offline OP
Forum Member
OP Offline
Forum Member
Joined: Mar 2007
Posts: 82
Thank you Kenno for this confirmation.

Chouette le Fran├žais a la fin wink


Moderated by  alex, lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.5
(Release build 20201027)
Responsive Width:

PHP: 7.3.31-1~deb10u1 Page Time: 0.004s Queries: 21 (0.002s) Memory: 0.7389 MB (Peak: 0.8005 MB) Data Comp: Off Server Time: 2022-10-06 06:41:09 UTC
Valid HTML 5 and Valid CSS