Orbital energetics and molecular recognition

Aaron George, Yonas Abraham, Carlo Sbraccia, Vishali Mogallapu, Rebecca Harris, Roberto Car, Jeffrey D. Schmitt

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


We present preliminary data demonstrating that orbital eigenenergy fluctuation recorded in the course of ab initio molecular dynamics calculations may contain information relevant in determining molecular behavior and recognition. A simple scheme is presented that maps these data to molecular descriptors. Using computational drug design as the context, these descriptors are compared with previous electronic eigenvalue descriptor methods with encouraging results.

Original languageEnglish (US)
Pages (from-to)4514-4515
Number of pages2
JournalJournal of the American Chemical Society
Issue number14
StatePublished - Apr 12 2006

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Biochemistry
  • Catalysis
  • Colloid and Surface Chemistry


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