Paper Info
Title
Equivalent potential of water molecules for electronic structure of glutamic acid.
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, easy-use equivalent potential of water molecules for protein's electronic structure calculation. Here, the first-principles, all-electron, ab initio calculations have been performed to construct the equivalent potential of water molecules for the electronic structure of glutamic acid, which is a hydrophilic amino acid and is negatively charged (Glu(-)) in neutral water solution. The main process of calculation consists of three steps. Firstly, the geometric structure of the cluster containing Glu(-) and water molecules is calculated by free cluster calculation. Then, based on the geometric structure, the electronic structure of Glu(-) with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Glu(-) with the potential of dipoles is calculated. Our calculations show that the major effect of water molecules on Glu(-)'s electronic structure is lowering the occupied electronic states by about 0.017 Ry, and broadening energy gap by 12%. The effect of water molecules on the electronic structure of Glu(-) can be well simulated by dipoles potential. (C) 2007 Wiley Periodicals, Inc.
Year
DOI
Venue
2007
10.1002/jcc.20711
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
Field
DocType
glutamic acid,electronic structure,water molecule,free cluster calculation,self-consistent cluster-embedding calculation
Electronic structure,Ab initio quantum chemistry methods,Molecule,Amino acid,Band gap,Glutamic acid,Computational chemistry,Chemistry,Dipole,Aqueous solution
Journal
Volume
Issue
ISSN
28
11
0192-8651
Citations 
PageRank 
References 
1
0.63
0
Authors
3
Name
Order
Citations
PageRank
Tian Zhang1258.60
Haoping Zheng210.96
Shu Yan332.03