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Models of biological molecules based on wave function electron densities
Author(s) -
Paul Carlton H.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140741
Subject(s) - wave function , coulomb , statistical physics , simple (philosophy) , charge density , function (biology) , molecule , molecular dynamics , charge (physics) , computational chemistry , chemical physics , chemistry , physics , electron , biological system , quantum mechanics , biology , philosophy , epistemology , evolutionary biology
Abstract The molecular models used in biochemistry usually convey only stereochemical information, and additional information must be introduced if the models are to be used for computing molecular interactions. The predominant noncovalent forces in biological polymers are Coulombic, and a method is described for using molecular wave functions to generate simple models of the molecular charge‐density distribution. The Coulomb integrals between these molecular models are expressed in terms of elementary functions and can be used to calculate the interaction energies.