## Abstract The equivalent potential of water for the electronic structure of aspartic acid (Asp^β^) in solution is constructed by the firstβprinciples, allβelectrons, __ab initio__ calculations. Aspartic acid is a hydrophilic amino acid which is negatively charged in neutral water solution. The ma
Equivalent potential of water for the electronic structure of glycine
β Scribed by Min Peng; Haoping Zheng
- Publisher
- Springer-Verlag
- Year
- 2010
- Tongue
- English
- Weight
- 297 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1610-2940
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π SIMILAR VOLUMES
## Abstract The fundamental importance of the electronic structure of molecules is widely recognized. To get reliable electronic structure of protein in aqueous solution, it is necessary to construct a simple, easyβuse equivalent potential of water molecules for protein's electronic structure calcu
Hydrogen-bond energies and geometric structures for the 1: 1 cyclic complexes of water with the three possible conformers of glycine have been determined. Ab initio gradient optimization at the self-consistent field (SCF) level in a double-zeta plus polarization-functions basis set was followed by s