Subject: CHARMM parameters FAD+

From: Santiago Cuesta <[email-masked]>
Date: Wed, 16 Oct 2002 12:25:58 +0200

Hi everybody !!!

We are trying to determinate some structural mechanism in flavoproteins 
involving FAD and NADP ... as a part of our study, we need to perform a 
Molecular Dynamics  calculation using CHARMM (academic version c27b4)...

 Our problem is that  FAD parameters aren't included in our package ( 
Isoalloxazine, Riboflavine ...) and we haven't found them anywhere, so we 
would be very grateful if someone could suggest us any idea  ...

Are new files containing Flavine parameters available?? It's possible to 
obtain them in a different format to adapt CHARMM....??? Do you know about 
any reference (paper, published calculation ...) ??? 

Thanks in advance for your help

Regards

Santiago Cuesta

--------------------------------------------------------------------------
Santiago Cuesta López
Ph.D. student
Dep. Física de la Materia Condensada.
Dep. Teoria y Simulacion de Sistemas Complejos (ICMA-CSIC)
Universidad de Zaragoza. (Spain)