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Updated: Mar 3, 2026

EPR Monitored Redox Titration of the Cofactors of Saccharomyces cerevisiae Nar1
Published on: November 26, 2014
Theoretical estimation of redox potential of biological quinone cofactors
Natacha Gillet1,2, Bernard Lévy1, Vicent Moliner2,3
1Laboratoire de Chimie-Physique, Université Paris Sud, CNRS, UMR 8000. 15, rue Jean Perrin, 91405 Orsay, CEDEX, France.
Abstract:
Redox potentials are essential to understand biological cofactor reactivity and to predict their behavior in biological media. Experimental determination of redox potential in biological system is often difficult due to complexity of biological media but computational approaches can be used to estimate them. Nevertheless, the quality of the computational methodology remains a key issue to validate the results. Instead of looking to the best absolute results, we present here the calibration of theoretical redox potential for quinone derivatives in water coupling QM + MM or QM/MM scheme. Our approach allows using low computational cost theoretical level, ideal for long simulations in biological systems, and determination of the uncertainties linked to the calculations. © 2017 Wiley Periodicals, Inc.
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