In this study is presented the phosphorotioate nucleotide compound (1) possessing an unusual moiety with a chiral P and a Se atoms double bonded. It required a force field parameterization for carrying out standard molecular mechanics calculations. A new set of MMFF parameters was developed and applied for the complete conformational search of the diastereoisomers, using both Monte Carlo and molecular dynamics, with the purpose to validate them by the comparison between calculated structural properties and NMR measurements.
Alcaro, S., Ortuso, F., Gallelli, A., Battaglia, D., Tafi, A., Botta, M. (2004). Conformational search of antisense nucleotides. Part. 2. IL FARMACO, 59(3), 169-173 [10.1016/j.farmac.2003.12.003].
Conformational search of antisense nucleotides. Part. 2
TAFI, ANDREA;BOTTA, MAURIZIO
2004-01-01
Abstract
In this study is presented the phosphorotioate nucleotide compound (1) possessing an unusual moiety with a chiral P and a Se atoms double bonded. It required a force field parameterization for carrying out standard molecular mechanics calculations. A new set of MMFF parameters was developed and applied for the complete conformational search of the diastereoisomers, using both Monte Carlo and molecular dynamics, with the purpose to validate them by the comparison between calculated structural properties and NMR measurements.
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https://hdl.handle.net/11365/2902