caa a22 4500 445327839 CHVBK 20180317142727.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1007/s10953-011-9708-0 doi (NATIONALLICENCE)springer-10.1007/s10953-011-9708-0 A Computer Simulation of the Electronic Structure of Leucine in Aqueous Solution [Elektronische Daten] [X. Wang, H. Zheng] In order to obtain the electronic structure of leucine (Leu) in aqueous solution, we studied three systems: Leu+7H2O, Leu+8H2O and Leu+9H2O. The results indicated that the system Leu+8H2O was the only choice which was both acceptable and doable: its computational effort was affordable, and it could simulate a main part of the solvent effect on the electronic structure of Leu in solution. Based on the system Leu+8H2O, all-electron, ab initio calculations were performed to construct an equivalent potential of water for the electronic structure of Leu with dipoles. The results showed that the main effect of water on the electronic structure of Leu was raising the occupied states about 0.0824 Ry on average, and broadening the energy gap by 11%. The water effect on the electronic structure of Leu could be well simulated by the dipole potential. The obtained equivalent potential can be applied directly to the electronic structure calculation of proteins in solution. Springer Science+Business Media, LLC, 2011 Leucine nationallicence Electronic structure nationallicence Water nationallicence Free cluster calculation nationallicence Self-consistent cluster-embedding calculation nationallicence Wang X. Physics Department, Tongji University, 200092, Shanghai, China aut Zheng H. Physics Department, Tongji University, 200092, Shanghai, China aut Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/7(2011-07-01), 1317-1340 0095-9782 40:7<1317 2011 40 10953 https://doi.org/10.1007/s10953-011-9708-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10953-011-9708-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang X. Physics Department, Tongji University, 200092, Shanghai, China aut NATIONALLICENCE 700 1- Zheng H. Physics Department, Tongji University, 200092, Shanghai, China aut NATIONALLICENCE 773 0- Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/7(2011-07-01), 1317-1340 0095-9782 40:7<1317 2011 40 10953 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer