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Quantum Mechanical/Molecular Mechanical Studies of the Triosephosphate Isomerase-Catalyzed Reaction: Verification of Methodology and Analysis of Reaction Mechanisms

✍ Scribed by Cui, Qiang; Karplus, Martin

Book ID
127310960
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
619 KB
Volume
106
Category
Article
ISSN
0022-3654

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Force field parameters have been developed that reproduce the triplet state ab initio geometries of two ketones. Transition state energies and geometries have been computed for a variety of Norrish Type II reactions. A correlation has been found between overall reaction and transition state strain e