Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology-Reference-Cited by-同舟云学术

Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology

Published:2011-11-21 Issue:19 Volume:135 Page:194502
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

García-Prieto Francisco F.,Galván Ignacio Fdez.,Aguilar Manuel A.,Martín M. Elena

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3658857

Reference69 articles.

1. Ab initio studies of molecular geometries. 27. Optimized molecular structures and conformational analysis of N.alpha.-acetyl-N-methylalaninamide and comparison with peptide crystal data and empirical calculations

2. Ab initio SCF calculations on low-energy conformers of N-acetyl-N'-methylalaninamide and N-acetyl-N'-methylglycinamide

3. Ab initio SCF and MP2 calculations on four low-energy conformers of N-acetyl-N'-methylalaninamide

4. N-Acetyl-L-alanine N′-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra

5. Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

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