Modeling interactions with atomic parameters including anisotropic dipole polarizability
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United States of America Patent
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Oct 1, 2002
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Sep 4, 1998
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Sep 5, 1997
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Abstract
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.
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