ISSN:
1572-9001
Keywords:
Molecular mechanics
;
molecular orbital
;
SAR
;
molecular modeling
;
antiviral activity
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Molecular mechanics (MM) calculations have been performed on the title compounds. For the MM minimum energy conformation obtained by conformational analysis, molecular orbital (MO) calculations (MNDO and AM1) have also been performed. The geometries obtained have been compared with the experimental ones extracted from the Cambridge Structural Database (CSD). A qualitative structure-activity relationship has been pointed out based on the electrostatic potentials calculated at different positions on the electronic surface.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02262836
Permalink