Abstract
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 language | English (US) |
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Pages (from-to) | 4514-4515 |
Number of pages | 2 |
Journal | Journal of the American Chemical Society |
Volume | 128 |
Issue number | 14 |
DOIs | |
State | Published - Apr 12 2006 |
All Science Journal Classification (ASJC) codes
- General Chemistry
- Biochemistry
- Catalysis
- Colloid and Surface Chemistry