Modeling interactions with atomic parameters including...

Details Modeling interactions with atomic parameters including... Modeling interactions with atomic parameters including...

G - Physics

06

F

G06F 19/00 (2006.01) G06F 17/50 (2006.01)

Patent

CA 2302192

Molecular modeling is performed using atomic parameters which include an anisotropic dipole polarizability tensor. Permanent atomic multipole parameters may also be included in the model. Energy evaluations including contributions from polarization energy and multipole interactions may be conducted which are useful in characterizing molecular properties for drug discovery, materials evaluation, and other applications.

L'invention concerne une modélisation moléculaire effectuée grâce à des paramètres atomiques comprenant un tenseur de polarisabilité dipolaire anisotropique. On peut également inclure au modèle des paramètres multipolaires atomiques permanents. On peut effectuer des évaluations d'énergie comprenant des contributions d'énergie de polarisation et des interactions multipolaires, s'utilisant dans la caractérisation de propriétés moléculaires pour la découverte de médicaments, l'évaluation de matières et dans d'autres applications.

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