Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase-Reference-Cited by-同舟云学术

Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase

Published:2005-04-23 Issue:19 Volume:127 Page:6940-6941
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Crespo Alejandro¹,Martí Marcelo A.¹,Estrin Darío A.¹,Roitberg Adrian E.¹

Affiliation:

1. Departamento de Química Inorgánica, Analítica y Química-Física and INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria - Pab II, C1428EHA, Buenos Aires, Argentina, and Quantum Theory Project and Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja0452830

Reference12 articles.

1. Nonequilibrium Equality for Free Energy Differences

2. A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

3. Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction

4. Reaction Mechanism of Chorismate Mutase Studied by the Combined Potentials of Quantum Mechanics and Molecular Mechanics

5. Thermodynamics of the Conversion of Chorismate to Prephenate: Experimental Results and Theoretical Predictions

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