New methods for studying receptor-ligand interactions
Authors: Zsolt Zsoldos, Aniko Simon
Affiliation: SimBioSys Inc., 135 Queen's Plate
Drive, Unit 355, Toronto, ON, M9W 6V1 Canada
Abstract:
The presentation focuses on various aspects of receptor-ligand
interaction studies. First a set of new mathematical models will be presented
for estimating the energy contributions of various interaction types
between biological macromolecules (protein, RNA or DNA receptors) and drug-like
small molecule ligands. The considered interaction types include hydrogen
bonding,
hydrophobicity, electrostatics, metal ions, covalent
bonding patterns.
Then our software system will be described, which
provides a very efficient way of calculating and evaluating continuous
energy fields described either by our models or any standard force
field, i.e. our algorithms for fast evaluation of 3D volumetric functions
are not specific to our models, but generally applicable to any well-known
force field, e.g. Amber, CHARMM, MM3, OPLS.
Finally, our interaction field calculation system
will be demonstrated on practical examples by comparing numerical results
of the estimated interaction energy with experimental values and
results of theoretical (quantum chemical) calculations. Furthermore, the
calculated force fields will be shown by novel volumetric visualization
techniques.
For more information, see the company's web site:
http://www.simbiosys.com/ |
