Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation.

Charles H. Langley Jenn-Huei Lii Norman L. Allinger

Published in: J. Comput. Chem. (2001)

Keyphrases

drug discovery
molecular structure
virtual screening
chemical compounds
early stage
drug design
computer vision
case study
experimental data
molecular dynamics
molecular structures
genetic algorithm
image processing
dna computing
molecular dynamics simulations