A preliminary MMFF implementation of selenium atom parameters necessary to model the nucleoside I is reported. X-ray structures of two compounds I 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. (C) 2001 Elsevier Science Ltd. All rights reserved.
Alcaro, S., Tafi, A., Ortuso, F., Woniak, L.A., Gács-Baitz, E., Botta, M. (2001). Conformational search of antisense nucleotides. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 11(17), 2273-2277 [10.1016/S0960-894X(01)00401-2].
Conformational search of antisense nucleotides
Tafi, Andrea;Botta, Maurizio
2001-01-01
Abstract
A preliminary MMFF implementation of selenium atom parameters necessary to model the nucleoside I is reported. X-ray structures of two compounds I 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. (C) 2001 Elsevier Science Ltd. All rights reserved.
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https://hdl.handle.net/11365/33822
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