ISSN:
0192-8651
Keywords:
vitamin D
;
steroid hormones
;
conformational analysis
;
ab initio calculations
;
semiempirical calculations
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A conformational analysis of two model compounds of vitamin D was carried out by means of theoretical computations, Ab initio calculations were carried out using the standard 6-31G* basis set at the Hartree-Fock (HF) level of theory. In addition, the Møller-Plesset (MP2) correlation treatment was applied on the simplest model. Semiempirical calculations were also performed using the AM1 Hamiltonian. The results predict stable A-ring twist forms with energies in the order of 4-6 kcal/mol relative to the global minimum, significantly higher than those reported from molecular mechanics calculations. In addition, a folded conformation was found by the HF optimizations; however, its stability is predicted to be very poor. Comparison of the theoretical results with experimental data is discussed. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1647-1655, 1997
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
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