title: Orbital energetics and molecular recognition.
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.
authors.affiliation: Targacept, Inc., 200 East First Street, Suite 300, Winston-Salem, North Carolina 27101, USA.
authors.forename: Aaron
authors.initials: A
authors.lastname: George
authors.forename: Yonas
authors.initials: Y
authors.lastname: Abraham
authors.forename: Carlo
authors.initials: C
authors.lastname: Sbraccia
authors.forename: Vishali
authors.initials: V
authors.lastname: Mogallapu
authors.forename: Rebecca
authors.initials: R
authors.lastname: Harris
authors.forename: Roberto
authors.initials: R
authors.lastname: Car
authors.forename: Jeffrey D
authors.initials: JD
authors.lastname: Schmitt