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Calculation of the minimum energy conformation of biomolecules using a global optimization technique. IV. Preferred conformations and receptor maps of histamine
Author(s) -
Rao Gita Subba,
Mahajan Sudha,
Mishra R. K.
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.560240705
Subject(s) - dihedral angle , biomolecule , chemistry , energy (signal processing) , function (biology) , computational chemistry , potential energy , histamine , maxima and minima , molecule , crystallography , physics , mathematics , atomic physics , quantum mechanics , mathematical analysis , biology , biochemistry , organic chemistry , hydrogen bond , evolutionary biology , endocrinology
Abstract The minimum energy conformations of the three cations of histamine that are present at physiologic pH have been calculated by the global optimization method of Subba Rao, Tyagi, and Mishra [J. Theor. Biol. 90 , 377, 391 (1981)]. All three dihedral angles are varied. The classical potential function consisting of the electrostatic, nonbonded, and torsional terms is used. The results are in good agreement with those of other workers and with experimental data.