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 calcul...

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Veröffentlicht in:	Bioorganic & medicinal chemistry letters 2001-09, Vol.11 (17), p.2273-2277
Hauptverfasser:	Alcaro, Stefano, Tafi, Andrea, Ortuso, Francesco, Woźniak, Lucyna A., Gács-Baitz, Eszter, Botta, Maurizio
Format:	Artikel
Sprache:	eng
Schlagworte:	Analytical, structural and metabolic biochemistry Antisense Elements (Genetics) - chemistry Biological and medical sciences Crystallography, X-Ray Fundamental and applied biological sciences. Psychology Models, Molecular Monte Carlo Method Nucleic Acid Conformation Nucleic acids Nucleic bases, nucleotides Nucleotides - chemistry Organometallic Compounds - chemistry Selenium - chemistry Static Electricity
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Zusammenfassung:	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. 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.
ISSN:	0960-894X 1464-3405
DOI:	10.1016/S0960-894X(01)00401-2