ArticleThe Journal of chemical physics2009
Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.
Article in The Journal of chemical physics, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Ion and Solvent Modulation of Ferrocene and Decamethylferrocene Oxidation Potentials in Organic Electrolytes as Predicted by Molecular Dynamics Simulations.The journal of physical chemistry. B · 2025Article
- Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?Nanomaterials (Basel, Switzerland) · 2021Review
- Redox Potentials of Disulfide Bonds in LOXL2 Studied by Nonequilibrium Alchemical Simulation.Frontiers in chemistry · 2021Article
- Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.Journal of chemical theory and computation · 2018Article
- Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.Journal of chemical theory and computation · 2016Article
- Complete mineralization of perfluorooctanoic acid (PFOA) by γ-irradiation in aqueous solution.Scientific reports · 2014Article
- Noncovalent Interaction Analysis in Fluctuating Environments.Journal of chemical theory and computation · 2013Article
- Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the RuJournal of chemical theory and computation · 2012Article
- Theoretical study of catalytic mechanism for single-site water oxidation process.Proceedings of the National Academy of Sciences of the United States of America · 2012Article
- Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.The journal of physical chemistry. B · 2012Article
- Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method.The Journal of chemical physics · 2011Article
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Authors and funding
4 authors.
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Abstract
A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids "on-the-fly" QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.
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