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Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential

✍ Scribed by Jiao, Dian; King, Christopher; Grossfield, Alan; Darden, Thomas A.; Ren, Pengyu

Book ID
115528879
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
101 KB
Volume
110
Category
Article
ISSN
0022-3654

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## Abstract Atom pair potentials are obtained from __ab initio__ SCF‐LCAO‐MO calculations for model complexes of Mg^2+^ and Ca^2+^ with __N__, __N__‐dimethylacetamide, and malonamide. The SCF‐LCAO‐MO interaction energies for 271 complexes of Mg^2+^ and 271 complexes of Ca^2+^ with these amides were