Conformational search of antisense nucleotides.
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.
Alcaro
S
S
Dipartimento di Scienze Farmacobiologiche Università di Catanzaro Magna Graecia, Complesso Ninì Barbieri 88021 Roccelletta di Borgia (CZ), Italy. alcaro@unicz.it
Tafi
A
A
Ortuso
F
F
Woźniak
L A
LA
Gács-Baitz
E
E
Botta
M
M
D016375:Antisense Elements (Genetics) / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D009010:Monte Carlo Method; D009690:Nucleic Acid Conformation; D009711:Nucleotides / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D012643:Selenium / Q000737:chemistry; D055672:Static Electricity
D016375:Antisense Elements (Genetics); D009711:Nucleotides; D009942:Organometallic Compounds; D012643:Selenium