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