Files associated with free energy calculations of 1st and 2nd step of the reaction mechanism

Reynier Suardíaz (Creator)
Edina Rosta (Creator)
Patricia Saura (Creator)
Laura Masgrau (Creator)
Àngels González-Lafont (Creator)
José M Lluch (Creator)

Chemistry

Dataset

Description

Raw data extracted from QM/MM-MD simulations to be used for free energy calculations. Figures of the resulting free energy profiles.Related publication: Patricia Saura, Reynier Suardiaz, Laura Masgrau, Àngels González-Lafont, Edina Rosta, and José M. Lluch (2017), Understanding the Molecular Mechanism of the Ala-Versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: a Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase, ACS Catalysis. DOI: 10.1021/acscatal.7b00842

Date made available	21 Jun 2017
Publisher	King's College London

DOI
10.18742/rdm01-204

Access Dataset

https://kcl.figshare.com/articles/dataset/Files_associated_with_free_energy_calculations_of_1st_and_2nd_step_of_the_reaction_mechanism/16473714

1 Article

Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase
Saura, P., Suardíaz, R., Masgrau, L., González-Lafont, À., Rosta, E. & Lluch, J. M., 9 May 2017, In: ACS Catalysis. 7, 7, p. 4854-4866 13 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
17 Citations (Scopus)

200 Downloads (Pure)

Files associated with free energy calculations of 1st and 2nd step of the reaction mechanism

Description

DOI

Access Dataset

Research output

Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase

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