NDLI: The equivalent potential of water molecules for electronic structure of cysteine

Content Provider	Springer Nature Link
Author	Wang, X. M. Zheng, H. P. Li, C. J.
Copyright Year	2006
Abstract	In order to get more 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. The first-principles, all-electron, ab initio calculations have been performed to construct the equivalent potential of water molecules for the electronic structure of Cys. The process consists of three steps. First, the electronic structure of the cluster containing Cys and water molecules is calculated. Then, based on the structure, the electronic structure of Cys with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Cys with the potential of dipoles is calculated. The dipoles are adjusted so the electronic structure of Cys with the potential of dipoles is close to that of water molecules. The calculations show that the major effect of water molecules on Cys' electronic structure is lowering the occupied electronic states by about 0.032 Ry, and broadening energy gap by 16%. The effect of water molecules on the electronic structure of Cys can be simulated by dipoles potential.
Starting Page	255
Ending Page	263
Page Count	9
File Format	PDF
ISSN	14346028
Journal	The European Physical Journal B
Volume Number	52
Issue Number	2
e-ISSN	14346036
Language	English
Publisher	EDP Sciences
Publisher Date	2006-07-11
Publisher Place	Les Ulis
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physics Complexity Fluids Condensed Matter Solid State Physics and Spectroscopy Superconductivity, Superfluidity, Quantum Fluids
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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