A QM/MM Exploration of the Potential Energy Surface of Pyruvate to Lactate Transformation Catalyzed by LDH. Improving the Accuracy of Semiempirical Descriptions-Reference-Cited by-同舟云学术

A QM/MM Exploration of the Potential Energy Surface of Pyruvate to Lactate Transformation Catalyzed by LDH. Improving the Accuracy of Semiempirical Descriptions

Published:2005-05-10 Issue:4 Volume:1 Page:750-761
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ferrer Silvia¹,Ruiz-Pernía J. Javier¹,Tuñón Iñaki¹,Moliner Vicente¹,Garcia-Viloca Mireia¹,González-Lafont Angels¹,Lluch José M.¹

Affiliation:

1. Departament de Química Física/IcMol, Universitat de València, València, Spain, Departament de Ciències Experimentals, Universitat Jaume I, Castelló, Spain, Institut de Biotecnologia i de Biomedicina, Universitat Autònoma de Barcelona, Spain, and Departament de Química, Universitat Autònoma de Barcelona, Barcelona, Spain

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct050016l

Reference28 articles.

1. Green enzymes and suicide substrates: a look at the acyl-CoA dehydrogenases in fatty acid oxidation

2. Lactate dehydrogenase catalyzed pyruvate adduct reaction: simulation general acid-base catalysis involving an enzyme and an external catalyst

3. Transition-state structural refinement with GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase

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