[Molvis-list] Continuous Symmetry Measures
inbaltu at openu.ac.il
Thu Jan 3 05:54:57 EST 2008
I would like to inform you about a new website I have recently developed
in collaboration with Prof. David Avnir, the Institute of Chemistry, at
the Hebrew University:
"CoSyM - Continuous symmetry measures":
The Website provides tools for calculating continuous symmetry measures
online for any molecule given in pdb format, and uses Jmol for
three-dimensional visualization. Answers to questions like:
* How far is a given molecule from having rotational symmetry?
* By how much is one molecule more chiral than the other?
* How much of perfect tetrahedricity is there in a distorted
as well as many other related questions can be answered by these tools.
A number, on a scale from zero to 100, describes the distance of a given
structure from perfect symmetry; or how much chirality it contains; or
to what extent it resembles a polyhedron. The approach to all of these
questions is based on the same general principle. That general principle
is translated into a computational method for measuring the degree of
symmetry point groups, from which several additional specific important
measures are derived:
* Measuring the degree of the basic symmetry elements
* Measuring the degree of polyhedral shape content
* Measuring the degree of chirality
This website can be used by both researchers, teachers and students, and
is part of an undergraduate course for chemistry students at the Open
University of Israel.
I would be very grateful for any feedback, suggestions or comments
regarding the Website.
Dr. Inbal Tuvi-Arad
Department of Natural Sciences
The Open University of Israel
108 Ravutski St., POB 808,
Raanana, 43107, Israel
Email: inbaltu at openu.ac.il
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