Analytical potentials from a b i n i t i o computations for the interaction between biomolecules. VII. Polar amino acids and conclusions

Analytical atom–atom pair potentials are obtained from ab initio interaction energies between a sodium ion and glutamate, aspartate and alanine, complementing the water–amino acid potentials previously reported. A detailed discussion on optimal generation of pair potentials and related problems is presented. The view is advanced that complex chemical systems of several hundreds of atoms can realistically be analyzed by using interaction potentials rather than by direct but drastically approximated quantum-mechanical simulations.