Conformational preferences of N-acetyl-L-leucine-N′-methylamide. Gas-phase and solution calculations on the model dipeptide

Marcelo F. Masman, Sándor Lovas, Richard F. Murphy, Ricardo D. Enriz, Ana M. Rodríguez

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Abstract

A DFT study of N-acetyl-L-leucine-N′-methylamide conformers in the gas phase and in solution was carried out. The theoretical computational analysis revealed 43 different conformations at the B3LYP/6-31G(d) level of theory in the gas phase. In addition, the effects of three solvents (water, acetonitrile, and chloroform) were included in the calculations using the isodensity polarizable continuum model (IPCM) and the Poisson-Boltzmann self-consistent reaction field (PB-SCRF) method. The stability order of the different conformers in solution has been analyzed. The theoretical results were compared with some experimental data (X-ray, IR, and NMR).

Original languageEnglish (US)
Pages (from-to)10682-10691
Number of pages10
JournalJournal of Physical Chemistry A
Volume111
Issue number42
DOIs
StatePublished - Oct 25 2007

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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