Subject: [modeller_usage] Some theoretical questions
From: Dmitry Osolodkin <>
Date: Thu, 30 Jun 2005 16:35:30 +0400
Organization: MSU
Dear colleagues,
I recently started working with Modeller8v0, so I have some questions about
the authenticity of the models which I get.
First of all, if I use optimisation of my structure (exactly as described in
Manual section 1.8.7.), do I need to minimise this system, for example, in
Sybyl to get better model? Or the model which I get is good enough for using
it without any further optimisation such as energy minimisation or molecular
dynamics?
Second, Modeller can build number of models by one script. For what can it be
useful? And is there any difference between obtained models? What's the
reason for such a difference?
Third, is modelling of homomeric protein using the heteromeric template
authentical? All subunits of heteromer have the same folding as my homomer
and are homologous to my protein. Or can I build a model of one subunit of my
protein using the best template subunit and then build a pentamer using the
symmetry operations (rotation about C5 axis)? Is there such feature in
Modeller?
Hope for help,
Dmitry Osolodkin.