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Interaction energy calculations on interactions between pharmacon models and ionic receptor site models
Author(s) -
Höltje HansDieter
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.560120725
Subject(s) - polarizability , binding energy , intermolecular force , ionic bonding , interaction energy , chemistry , binding site , molecule , chemical physics , computational chemistry , perturbation theory (quantum mechanics) , physics , ion , atomic physics , quantum mechanics , biochemistry , organic chemistry
Interaction energy calculations of model systems simulating the approach of pharmacon models to ionic receptor binding sites, using the monopole‐bond polarizability method, show that a conformational perturbation of the pharmacon molecule occurs after significant binding energy between drug and receptor has developed. A rearrangement of the charge distribution of the receptor binding site is found at even shorter intermolecular distances. This result supports the hypothesis of remote recognition of preferred conformation.