The equivalent potential of water for electronic structure of aspartic acid

✍ Scribed by Tian Zhang; Haoping Zheng; Shu Yan

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 146 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20940

✦ Synopsis

Abstract

The equivalent potential of water for the electronic structure of aspartic acid (Asp^−^) in solution is constructed by the first‐principles, all‐electrons, ab initio calculations. Aspartic acid is a hydrophilic amino acid which is negatively charged in neutral water solution. The main process of calculation consists of three steps. Firstly, the geometric structure of the cluster containing Asp^−^ and water molecules is calculated by the free cluster calculation. Then, based on the obtained geometric structure, the electronic structure of Asp^−^ with the potential of water molecules is calculated using the self‐consistent cluster‐embedding method. Finally, the electronic structure of Asp^−^ with the potential of dipoles is calculated. The results show that the major effect of water on Asp^−^'s electronic structure is lowering the occupied molecular orbitals by about 0.02 Ry on average, and narrowing energy gap by 10.8%. The effect of water on the electronic structure of Asp^−^ can be simulated by dipoles potential. © 2008 Wiley Periodicals, Inc.J Comput Chem, 2008.