Minimization after dynamic?

From: Andrei Leitão <>
Date: Wed, 19 Feb 2003 21:13:31 -0300 (ART)

 Dear AMBER Users,

 I made a question some days ago asking if it is really
necessary to do a final minimization step after a dynamic
 Dr. Case answered me that it depends on the research
focus, whether I was interested to study the final
coordinates minimized or the conformers' properties of the
dynamic procedure.
 Well, after performing my molecular dynamic protocol I
will try to describe some DNA properties from 3D QSAR
models. I will define some 'chemical probes' to interact
with it and the final goal is try to understand the
mechanism of molecular recognition between DNA-drugs and
 So I would like to know if the conformes got from dynamic
is a good starting point to me or I have to minimize them.
 Thank you very much,

Andrei Leitão
Doutorando em Química Medicinal
Graduante Student in Medicinal Chemistry
NEQUIM - Núcleo de Estudos em Química Medicinal - Brasil
UFMG - Universidade Federal de Minas Gerais
NEQUIM - Medicinal Chemistry Group - Brazil
UFMG - Federal University of Minas Gerais

Busca Yahoo!
O serviço de busca mais completo da Internet. O que você pensar o Yahoo! encontra.
Received on Thu Feb 20 2003 - 00:53:01 PST
Custom Search