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Items: 27

1.

Differences in the Active Site of Water Oxidation among Photosynthetic Organisms.

Retegan M, Pantazis DA.

J Am Chem Soc. 2017 Oct 18;139(41):14340-14343. doi: 10.1021/jacs.7b06351. Epub 2017 Sep 27.

PMID:
28948784
2.

Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters.

Matsuoka H, Retegan M, Schmitt L, Höger S, Neese F, Schiemann O.

J Am Chem Soc. 2017 Sep 20;139(37):12968-12975. doi: 10.1021/jacs.7b04561. Epub 2017 Sep 6.

PMID:
28823145
3.

Multilevel Approaches within the Local Pair Natural Orbital Framework.

Sparta M, Retegan M, Pinski P, Riplinger C, Becker U, Neese F.

J Chem Theory Comput. 2017 Jul 11;13(7):3198-3207. doi: 10.1021/acs.jctc.7b00260. Epub 2017 Jun 26.

PMID:
28590754
4.

A High-Valent Non-Heme μ-Oxo Manganese(IV) Dimer Generated from a Thiolate-Bound Manganese(II) Complex and Dioxygen.

Brazzolotto D, Cantú Reinhard FG, Smith-Jones J, Retegan M, Amidani L, Faponle AS, Ray K, Philouze C, de Visser SP, Gennari M, Duboc C.

Angew Chem Int Ed Engl. 2017 Jul 3;56(28):8211-8215. doi: 10.1002/anie.201703215. Epub 2017 Jun 9.

5.
6.

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet-Triplet Emitters for Organic Light-Emitting Diodes.

Ratzke W, Schmitt L, Matsuoka H, Bannwarth C, Retegan M, Bange S, Klemm P, Neese F, Grimme S, Schiemann O, Lupton JM, Höger S.

J Phys Chem Lett. 2016 Nov 17;7(22):4802-4808. Epub 2016 Nov 11.

PMID:
27788014
7.

A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase.

Rokhsana D, Large TA, Dienst MC, Retegan M, Neese F.

J Biol Inorg Chem. 2016 Jul;21(4):491-9. doi: 10.1007/s00775-016-1359-6. Epub 2016 May 26.

PMID:
27229512
8.

A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding.

Retegan M, Krewald V, Mamedov F, Neese F, Lubitz W, Cox N, Pantazis DA.

Chem Sci. 2016 Jan 1;7(1):72-84. doi: 10.1039/c5sc03124a. Epub 2015 Nov 17.

9.

Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst.

Krewald V, Retegan M, Neese F, Lubitz W, Pantazis DA, Cox N.

Inorg Chem. 2016 Jan 19;55(2):488-501. doi: 10.1021/acs.inorgchem.5b02578. Epub 2015 Dec 23. Review.

PMID:
26700960
10.

Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions.

Botan A, Favela-Rosales F, Fuchs PF, Javanainen M, Kanduč M, Kulig W, Lamberg A, Loison C, Lyubartsev A, Miettinen MS, Monticelli L, Määttä J, Ollila OH, Retegan M, Róg T, Santuz H, Tynkkynen J.

J Phys Chem B. 2015 Dec 10;119(49):15075-88. doi: 10.1021/acs.jpcb.5b04878. Epub 2015 Nov 25.

11.

Principles of Natural Photosynthesis.

Krewald V, Retegan M, Pantazis DA.

Top Curr Chem. 2016;371:23-48. doi: 10.1007/128_2015_645. Review.

PMID:
26099285
12.

Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.

Gennari M, Brazzolotto D, Pécaut J, Cherrier MV, Pollock CJ, DeBeer S, Retegan M, Pantazis DA, Neese F, Rouzières M, Clérac R, Duboc C.

J Am Chem Soc. 2015 Jul 8;137(26):8644-53. doi: 10.1021/jacs.5b04917. Epub 2015 Jun 29.

PMID:
26076066
13.

Metal oxidation states in biological water splitting.

Krewald V, Retegan M, Cox N, Messinger J, Lubitz W, DeBeer S, Neese F, Pantazis DA.

Chem Sci. 2015 Mar 1;6(3):1676-1695. doi: 10.1039/c4sc03720k. Epub 2015 Jan 9.

14.

A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes.

Retegan M, Cox N, Pantazis DA, Neese F.

Inorg Chem. 2014 Nov 3;53(21):11785-93. doi: 10.1021/ic502081c. Epub 2014 Oct 23.

PMID:
25340874
15.

The iron-sulfur core in Rieske proteins is not symmetric.

Ali ME, Nair NN, Retegan M, Neese F, Staemmler V, Marx D.

J Biol Inorg Chem. 2014 Dec;19(8):1287-93. doi: 10.1007/s00775-014-1185-7. Epub 2014 Aug 24.

PMID:
25151276
16.

Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation.

Cox N, Retegan M, Neese F, Pantazis DA, Boussac A, Lubitz W.

Science. 2014 Aug 15;345(6198):804-8. doi: 10.1126/science.1254910. Epub 2014 Aug 14.

17.

The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II.

Retegan M, Cox N, Lubitz W, Neese F, Pantazis DA.

Phys Chem Chem Phys. 2014 Jun 28;16(24):11901-10. doi: 10.1039/c4cp00696h.

PMID:
24760184
18.

Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study.

Lohmiller T, Krewald V, Navarro MP, Retegan M, Rapatskiy L, Nowaczyk MM, Boussac A, Neese F, Lubitz W, Pantazis DA, Cox N.

Phys Chem Chem Phys. 2014 Jun 28;16(24):11877-92. doi: 10.1039/c3cp55017f.

PMID:
24525937
19.

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

Retegan M, Neese F, Pantazis DA.

J Chem Theory Comput. 2013 Aug 13;9(8):3832-42. doi: 10.1021/ct400477j. Epub 2013 Jul 30.

PMID:
26584129
20.

Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket.

McLaughlin MP, Retegan M, Bill E, Payne TM, Shafaat HS, Peña S, Sudhamsu J, Ensign AA, Crane BR, Neese F, Holland PL.

J Am Chem Soc. 2012 Dec 5;134(48):19746-57. doi: 10.1021/ja308346b. Epub 2012 Nov 20.

21.

A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit.

Retegan M, Collomb MN, Neese F, Duboc C.

Phys Chem Chem Phys. 2013 Jan 7;15(1):223-34. doi: 10.1039/c2cp42955a. Epub 2012 Nov 16.

PMID:
23160651
22.

Redox-responsive porphyrin-based molecular tweezers.

Iordache A, Retegan M, Thomas F, Royal G, Saint-Aman E, Bucher C.

Chemistry. 2012 Jun 18;18(25):7648-53. doi: 10.1002/chem.201200842. Epub 2012 May 10.

PMID:
22576465
23.

Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity.

Gennari M, Retegan M, DeBeer S, Pécaut J, Neese F, Collomb MN, Duboc C.

Inorg Chem. 2011 Oct 17;50(20):10047-55. doi: 10.1021/ic200899w. Epub 2011 Sep 20.

PMID:
21932763
24.

Free energy calculations using dual-level Born-Oppenheimer molecular dynamics.

Retegan M, Martins-Costa M, Ruiz-López MF.

J Chem Phys. 2010 Aug 14;133(6):064103. doi: 10.1063/1.3466767.

PMID:
20707557
25.

Comparative theoretical studies of the phosphomonoester hydrolysis mechanism by purple acid phosphatases.

Retegan M, Milet A, Jamet H.

J Phys Chem A. 2010 Jul 8;114(26):7110-6. doi: 10.1021/jp100478f.

PMID:
20550096
26.

Exploring the binding of inhibitors derived from tetrabromobenzimidazole to the CK2 protein using a QM/MM-PB/SA approach.

Retegan M, Milet A, Jamet H.

J Chem Inf Model. 2009 Apr;49(4):963-71. doi: 10.1021/ci8004435.

PMID:
19354274
27.

Persistent complement activation on tumor cells in breast cancer.

Niculescu F, Rus HG, Retegan M, Vlaicu R.

Am J Pathol. 1992 May;140(5):1039-43.

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