Subject: CCL:Programs that can perform MD only in torsional space

From: Knegtel Ronald <[email-masked]>
Date: Mon, 29 Jun 1998 08:58:51 +0200 (WDT)

Richard Gillilan wrote:

> > I want to know if there exists one program that can perform Molecular
> > Dynamics Simulation only in torsional space.
>

Check out Axel Bruenger's X-plor, they recently implemented torsion angle
dynamics for protein structure refinement:

Proteins 1994 Aug;19(4):277-290 

Torsion angle dynamics: reduced variable conformational sampling
enhances crystallographic structure refinement.

Rice LM, Brunger AT

Cheers,

Ronald

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Dr. Ronald M. A. Knegtel                     Research Scientist
Dept. of Molecular Design and Informatics    Phone  : +31-412-661469
N.V. Organon, RK2340                         Fax    : +31-412-662539
P.O. Box 20  5340 BH Oss                     http://www.organon.nl/
The Netherlands                     E-Mail : [email-masked]
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