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Literature DB >> 24878805

Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates.

Rezika Larabi¹, Soraya Abtouche, Meziane Brahimi.

Abstract

The single methyl group transfer (MGT), double MGT and single MGT assisted by proton transfer (PT) that occurs in small biological systems N-methoxy methylene formamide and N-hydroxy methylen formamide (NMMF-NHMF) have been investigated completely in the present study using density functional theory (DFT) and Möller-Plesset perturbation (MP2) methods with a 6-31G(d) basis set. The barrier height for MGT assisted by PT is significantly lower than those of the single and double MGT. Polar solvents decrease the energy barriers.

Entities: Chemical

Year: 2014 PMID： 24878805 DOI： 10.1007/s00894-014-2302-9

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

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Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates.

1. Structure, energetics, and dynamics of the nucleic Acid base pairs: nonempirical ab initio calculations.

2. A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approach.

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5. Crystal structures of NodS N-methyltransferase from Bradyrhizobium japonicum in ligand-free form and as SAH complex.

6. Quantitative relationship between guanine O(6)-alkyl lesions produced by Onrigin™ and tumor resistance by O(6)-alkylguanine-DNA alkyltransferase.

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