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Keywords: Molecular mechanics
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Journal Articles

Investigation of the Substrate Binding and Phosphate Transfer in Adenylate Kinase by Molecular Mechanics

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James W. Caldwell, Peter A. Kollman
Journal: Enzyme and Protein
Enzyme (1988) 39 (2): 61–77.
https://doi.org/10.1159/000469098
Published Online: 19 February 2019
...James W. Caldwell; Peter A. Kollman Molecular mechanics calculations of adenylate kinase (ADK) complexed with ATP, AMP, and Mg^2+ have been carried out with three different model-built geometries. The lowest energy structure is that inferred from the X-ray structure, but such a geometry...
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Journal Articles

Computer-Aided Design of Artificial Enzymes:Cyclic Urea Mimetics of Alpha-Chymotrypsin

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Carol Venanzi, Jeffrey Bunce
Journal: Enzyme and Protein
Enzyme (1986) 36 (1-2): 79–92.
https://doi.org/10.1159/000469279
Published Online: 11 August 2017
...Carol Venanzi; Jeffrey Bunce We use molecular mechanics to calculate the conformational properties of a cyclic urea mimetic of alpha-chymotrypsin proposed, but not yet synthesized, by Cram and co-workers. We find that, in order to bring the structural elements of the catalytic triad into a spatial...
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