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The equivalent potential of water for electronic structure of aspartic acid
Author(s) -
Zhang Tian,
Zheng Haoping,
Yan Shu
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20940
Subject(s) - electronic structure , aspartic acid , chemistry , molecule , dipole , cluster (spacecraft) , computational chemistry , atomic orbital , chemical physics , electron , amino acid , physics , quantum mechanics , organic chemistry , computer science , biochemistry , programming language
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.