eng
Echenique, Pablo
Conformational energy DFT calculations on the dipeptide formyl-L-alanyl-amide, using the B3LYP functional and a range of correlation consistent basis sets
alanine dipeptide
quantum chemistry
conformational energies
DFT, B3LYP
B3LYP
This corresponds to one single system, the model dipeptide HCO-L-Ala-NH2, with 16 atoms and no charge. The conformational space of this molecule is scanned by defining a regular 12x12 grid from -165º to 165º in 30º steps in the 2D space spanned by its Ramachandran angles phi and psi. The energy at each of these 144-points set is calculated using density functional theory with the B3LYP and a range of Dunning correlation consistent basis sets ranging from cc-pVDZ to cc-pVQZ.
2011-09-07T09:47:45Z
http://zaguan.unizar.es/record/6516
info:eu-repo/semantics/publishedVersion
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