Subject: ** MODELLER Support ** Docking with modeller ?
From: "Bozidar Jerkovic" <>
Date: Tue, 12 Feb 2002 18:23:23 -0500
Cc: "Modeller_Usage@Guitar. Rockefeller. Edu" <>
Dear Roman,
In theory YES. Is it useful? It depends how much time and effort you
want to invest in it. Please take a look at FAQs 8-12, to see how you
can add restrains manually.
Also we encourage people to post questions to MODELLER list directly, so
that other members of the community can benefit from this
correspondence.
Lep pozdrav,
Bozidar
-----Original Message-----
From: Roman Jerala [">mailto:]
Sent: Tuesday, February 12, 2002 3:55 PM
To:
Subject: Docking with modeller ?
Dear Bozidar,
can you tell me if it is possible (and usefull) to use Modeller for
docking or modelling complexes. In principle if restraints (such as NOEs
or
perhaps chemical shift changes, which are more "fuzzy") can be entered
this should in principle drive the ligand to the correct position. With
best regards,
Roman
-------------------------------------------------------
Asst. prof. Roman Jerala, PhD
Laboratory for molecular modelling and NMR spectroscopy National
Institute of Chemistry POB 660 Hajdrihova 19 SI-1000 Ljubljana SLOVENIA
Tel: +386 1 476 0376
Fax: +386 1 476 0300
E-mail: