TY - JOUR
T1 - Calculation of the minimum energy conformation of biomolecules using a global optimization technique. IV. Preferred conformations and receptor maps of histamine
AU - Rao, Gita Subba
AU - Mahajan, Sudha
AU - Mishra, R. K.
PY - 1983
Y1 - 1983
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84990696154&partnerID=8YFLogxK
U2 - 10.1002/qua.560240705
DO - 10.1002/qua.560240705
M3 - Article
AN - SCOPUS:84990696154
SN - 0020-7608
VL - 24
SP - 5
EP - 9
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 10 S
ER -