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Items: 16

1.

Mechanism of the Primary Charge Transfer Reaction in the Cytochrome bc1 Complex.

Barragan AM, Schulten K, Solov'yov IA.

J Phys Chem B. 2016 Nov 10;120(44):11369-11380. Epub 2016 Oct 12.

2.

Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

Shen L, Yang W.

J Chem Theory Comput. 2016 Apr 12;12(4):2017-27. doi: 10.1021/acs.jctc.5b01107. Epub 2016 Mar 15.

3.

Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation.

Breuer M, Rosso KM, Blumberger J.

Biophys J. 2015 Dec 15;109(12):2614-24. doi: 10.1016/j.bpj.2015.10.038.

4.

Multi-haem cytochromes in Shewanella oneidensis MR-1: structures, functions and opportunities.

Breuer M, Rosso KM, Blumberger J, Butt JN.

J R Soc Interface. 2015 Jan 6;12(102):20141117. doi: 10.1098/rsif.2014.1117. Review.

5.

Charge transfer in dynamical biosystems, or the treachery of (static) images.

Beratan DN, Liu C, Migliore A, Polizzi NF, Skourtis SS, Zhang P, Zhang Y.

Acc Chem Res. 2015 Feb 17;48(2):474-81. doi: 10.1021/ar500271d. Epub 2014 Oct 13. Review.

6.

QM/MM molecular dynamics studies of metal binding proteins.

Vidossich P, Magistrato A.

Biomolecules. 2014 Jul 8;4(3):616-45. doi: 10.3390/biom4030616. Review.

7.

Biochemistry and theory of proton-coupled electron transfer.

Migliore A, Polizzi NF, Therien MJ, Beratan DN.

Chem Rev. 2014 Apr 9;114(7):3381-465. doi: 10.1021/cr4006654. Epub 2014 Apr 1. Review. No abstract available.

8.

Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials.

Breuer M, Rosso KM, Blumberger J.

Proc Natl Acad Sci U S A. 2014 Jan 14;111(2):611-6. doi: 10.1073/pnas.1316156111. Epub 2014 Jan 2.

9.

A hybrid approach to simulation of electron transfer in complex molecular systems.

Kubař T, Elstner M.

J R Soc Interface. 2013 Jul 24;10(87):20130415. doi: 10.1098/rsif.2013.0415. Print 2013 Oct 6. Review.

11.

In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c.

Wallrapp FH, Voityuk AA, Guallar V.

PLoS Comput Biol. 2013;9(3):e1002990. doi: 10.1371/journal.pcbi.1002990. Epub 2013 Mar 21.

12.
13.

Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex.

Keinan S, Nocek JM, Hoffman BM, Beratan DN.

Phys Chem Chem Phys. 2012 Oct 28;14(40):13881-9. Epub 2012 Sep 7.

14.

Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.

Satpati P, Clavaguéra C, Ohanessian G, Simonson T.

J Phys Chem B. 2011 May 26;115(20):6749-63. doi: 10.1021/jp201934p. Epub 2011 May 2.

15.

Interheme electron tunneling in cytochrome c oxidase.

Kaila VR, Johansson MP, Sundholm D, Wikström M.

Proc Natl Acad Sci U S A. 2010 Dec 14;107(50):21470-5. doi: 10.1073/pnas.1005889107. Epub 2010 Nov 24.

16.

Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.

Zeng X, Hu H, Hu X, Yang W.

J Chem Phys. 2009 Apr 28;130(16):164111. doi: 10.1063/1.3120605.

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