New Search

Export article

Partitioning of the Vibrational Free Energy

Abstract: Vibrational energies are partitioned into the contributions of molecular parts called segments, for instance, residues in proteins. The fragment molecular orbital method is used to facilitate vibrational calculations of large systems at the DFTB and HF-3c levels. The vibrational analysis is combined with the partitioning of the electronic energy, yielding free-energy contributions of segments to the binding energy, pinpointing hot spots for drug discovery and other studies. The analysis is illustrated on two protein–ligand complexes in solution.
Keywords: proteins / Partitioning / pinpointing / illustrated / hot / DFTB / instance / Energy Vibrational

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

Share this article

Click here to see the statistics on "The Journal of Physical Chemistry Letters" .
References (41)
    Back to Top Top