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DFT studies using supercells and projector‐augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine
Author(s) -
Maul R.,
Ortmann F.,
Preuss M.,
Hannewald K.,
Bechstedt F.
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20683
Subject(s) - intramolecular force , chemistry , density functional theory , dipole , computational chemistry , periodic boundary conditions , hydrogen bond , alanine , molecular dynamics , hybrid functional , molecular physics , physics , amino acid , boundary value problem , quantum mechanics , molecule , stereochemistry , biochemistry , organic chemistry
A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi‐local gradient‐corrected density functional theory calculations using a projector‐augmented wave scheme and periodic boundary conditions. Equilibrium geometries, conformational energies, dipole moments, vibrational modes, and IR optical spectra are calculated from first principles . A comparison of our results with values obtained from quantum‐chemistry methods with localized basis sets and nonlocal exchange‐correlation functionals as well as with experimental data is made. For conformations containing strong intramolecular hydrogen bonds deviations in their energetic ordering occur, which are traced back to different treatments of spatial nonlocality in the exchange‐correlation functional. However, even for these structures, the comparison of calculated and measured vibrational frequencies shows satisfying agreement. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007.