Related Experiment Videos
Conformational search of antisense nucleotides
1Dipartimento di Scienze Farmacobiologiche Università di Catanzaro Magna Graecia, Complesso Ninì Barbieri 88021 Roccelletta di Borgia (CZ), Italy. alcaro@unicz.it
Bioorganic & Medicinal Chemistry Letters
|August 31, 2001
Abstract:
A preliminary MMFF implementation of selenium atom parameters necessary to model the nucleoside 1 is reported. X-ray structures of two compounds 1 and 2 have been used as references. Ab initio methods have been adopted for checking torsional energy profile and charge distribution. Monte Carlo calculations and energy minimization in solvation complete the conformational search.