Almeida, Glauco G. [UNESP]Borges, Alexandre [UNESP]Cordeiro, Joao M. M. [UNESP]2014-12-032014-12-032014-04-15Chemical Physics. Amsterdam: Elsevier Science Bv, v. 434, p. 25-29, 2014.0301-0104http://hdl.handle.net/11449/113651Liquid mixtures of N-methylformamide (NMF)-acetone (ACT) and NMF-tetrahydrofuran (THF) 20 mol% NMF have been investigated using Monte Carlo simulations, aiming to obtain new details on the hydrogen bonding donation of the peptide bond in non-aqueous media. There are strong evidences of the H-bonding between NMF and each of the solvents, but the results indicate significant differences between the H-bond interactions in each mixture. THF solvates better the amide than ACT. The NMF-THF H-bonds are more directed and the structure of the solvation shell is much more ordered in the NMF-THF mixture than in the NMF-ACT one. (C) 2014 Elsevier B. V. All rights reserved.25-29engPeptide bondHydrogen bondSolvent effectsConformational stabilityArtigo10.1016/j.chemphys.2014.02.013WOS:000333449200005Acesso restrito