Force Field Modeling of Amino Acid Conformational Energies.

@article{Kaminsk2007ForceFM,
  title={Force Field Modeling of Amino Acid Conformational Energies.},
  author={Jakub Kaminsk{\'y} and Frank Jensen},
  journal={Journal of chemical theory and computation},
  year={2007},
  volume={3 5},
  pages={1774-88}
}
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

From This Paper

Topics from this paper.

Citations

Publications citing this paper.
Showing 1-10 of 15 extracted citations

Biomolecular Simulations

Methods in Molecular Biology • 2013
View 7 Excerpts
Highly Influenced

Similar Papers

Loading similar papers…