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Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation.
Nohad Gresh
David R. Garmer
Published in:
J. Comput. Chem. (1996)
Keyphrases
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biologically relevant
drug design
protein structure prediction
microarray data
biological networks
molecular dynamics
virtual screening
gene selection
protein protein interactions
gene sets
complex systems
structural properties
metabolic pathways