Force Field Modeling of Amino Acid Conformational Energies.

  title={Force Field Modeling of Amino Acid Conformational Energies.},
  author={Jakub Kaminsk{\'y} and Frank Jensen},
  journal={Journal of chemical theory and computation},
  volume={3 5},
The conformational degrees of freedom for four amino acids in a model peptide environment have been sampled with density functional and second-order Møller-Plesset methods. Geometries have been optimized with an augmented double-ζ basis set and relative energies estimated by extrapolation of results using double, triple, and quadruple-ζ basis sets and including higher order correlation effects. In addition, the effects of vibrational zero point energies and solvation have been considered. The… CONTINUE READING

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