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Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

  1. Manuel Doemer1,
  2. Matteo Guglielmi1,
  3. Prashanth Athri1,
  4. Natalia S. Nagornova2,
  5. Thomas R. Rizzo2,
  6. Oleg V. Boyarkin2,
  7. Ivano Tavernelli1,
  8. Ursula Rothlisberger1,*

Article first published online: 5 APR 2012

DOI: 10.1002/qua.24085

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Special Issue: 14th International Density Functional Theory Conference

Volume 113, Issue 6, pages 808–814, 15 March 2013

Additional Information

How to Cite

Doemer, M., Guglielmi, M., Athri, P., Nagornova, N. S., Rizzo, T. R., Boyarkin, O. V., Tavernelli, I. and Rothlisberger, U. (2013), Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide. Int. J. Quantum Chem., 113: 808–814. doi: 10.1002/qua.24085

Author Information

  1. 1

    Laboratoire de Chimie et Biochimie Computationelle, Institut des Sciences et Ingénierie Chimique, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

  2. 2

    Laboratoire de Chimie Physique Moléculaire, Institut des Sciences et Ingénierie Chimique, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

*Laboratoire de Chimie et Biochimie Computationelle, Institut des Sciences et Ingénierie Chimique, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

Publication History

  1. Issue published online: 6 FEB 2013
  2. Article first published online: 5 APR 2012
  3. Manuscript Accepted: 2 FEB 2012
  4. Manuscript Received: 12 JAN 2012
  5. Manuscript Revised: 12 JAN 2012

Funded by

  • SNF. Grant Numbers: 200020-120065, 200020-130082, 200020-130579
  • EPFL
  • NCCR-MUST interdisciplinary research program

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View Full Article with Supporting Information (HTML) Get PDF (2766K)