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Conformationally Induced Changes in the Electronic Structures of Some Flexible Benzenes. A Molecular Orbital Model

✍ Scribed by Kroemer, R. T.; Liedl, K. R.; Dickinson, J. A.; Robertson, E. G.; Simons, J. P.; Borst, D. R.; Pratt, D. W.

Book ID
127382318
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
262 KB
Volume
120
Category
Article
ISSN
0002-7863

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## Abstract The effect of solvation on the electronic structure of the ubiqutin protein was analyzed using the __ab initio__ fragment molecular orbital (FMO) method. FMO calculations were performed for the protein __in vacuo__, and the protein was immersed in an explicit solvent shell as thick as 1