Institut des Sciences Moléculaires d'Orsay



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Accueil > Séminaires > Année 2011 > Séminaire R.Benny Gerber (21 octobre 2011)

Séminaire R.Benny Gerber (21 octobre 2011)

Hebrew University of Jerusalem, Israel and University of California, Irvine, U.S.A.

par Secretariat - 20 septembre 2011 (modifié le 10 octobre 2011)

Unravelling Properties of Large Biological Molecules by
First-Principles Spectroscopic Calculations

Vibrational spectroscopy is a sensitive probe of molecular properties, including structure and the intermolecular force field. For large molecules, however, first principles calculations are very challenging beyond the harmonic approximation, due to coupling between different vibrational modes.

In this lecture, we argue that the Vibrational Self‐Consistent Field (VSCF) method is a major step forward in the field, making calculations feasible for systems of the size of large peptides.

Applications include :

  • 1. For sugars and hydrated sugar molecules, comparison with experiments leads to determination of the structure and the force field.
  • 2. For long‐drain hydrocarbons, agreement with Raman experiments provides understanding of the C‐H band spectra, and tools for analyzing CARS imaging of lipids and bio-membranes.

We will show future directions of progress, including applications to structure and interaction of proteins.