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

dataset

posted on 2021-09-13, 18:33 authored by Reynier Suardiaz Del Rio, Edina Rosta, Patricia Saura, Laura Masgrau, Àngels González-Lafont, José M. Lluch

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

Funding

Phosphate Processing in Enzymes: Structure, Dynamics and Chemistry

European Commission

Find out more...

Accurate free energy calculations for biomolecular catalysis of electron transfer

Engineering and Physical Sciences Research Council

Find out more...

History

Data collection from date

2016-01-01

Data collection to date

2017-03-31

Collection method

The distance values were extracted from biased QM/MM MD calculations of the studied systems.

Language

English

Copyright owner

Reynier Suardiaz Del Rio, King's College London; Edina Rosta, King's College London; Patricia Saura, Autonomous University of Barcelona; Laura Masgrau, Autonomous University of Barcelona; Àngels González-Lafont, Autonomous University of Barcelona; José M. Lluch, Autonomous University of Barcelona

Usage metrics

Keywords

distances reaction coordinate free energy umbrella sampling DHAM Catalysis and Mechanisms of Reactions

Licence

CC BY

Exports

RefWorks

BibTeX

Ref. manager

Endnote

DataCite

NLM