Theoretical estimation of redox potential of biological quinone cofactors

• Published in: Journal of computational chemistry Vol. 38; no. 18; pp. 1612 - 1621
• Main Authors: Gillet, Natacha, Lévy, Bernard, Moliner, Vicent, Demachy, Isabelle, de la Lande, Aurélien
• Format: Journal Article
• Language: English
• Published: United States Wiley Subscription Services, Inc 05-07-2017; Wiley
• Subjects: Biological effects; Biology; Chemical Sciences; Chemistry; Computing costs; Electrode potentials; molecular dynamics; or physical chemistry; QM/MM; quinone; Quinones; redox potential; Theoretical and; redox potential; QM/MM; QM + MM; molecular dynamics; quinone
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.24802

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.
Computational determination of redox potential in biological system requires both good electronic description and large conformational sampling. 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.