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Items: 1 to 20 of 61

1.

Excited state properties of diiron dithiolate hydrides: implications in the unsensitized photocatalysis of H2 evolution.

Bertini L, Fantucci P, De Gioia L, Zampella G.

Inorg Chem. 2013 Sep 3;52(17):9826-41. doi: 10.1021/ic400818t. Epub 2013 Aug 16.

PMID:
23952259
2.

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex.

Bruschi M, Bertini L, Bonačić-Koutecký V, De Gioia L, Mitrić R, Zampella G, Fantucci P.

J Phys Chem B. 2012 Jun 7;116(22):6250-60. doi: 10.1021/jp210409c. Epub 2012 May 23.

PMID:
22537307
3.

Probing the effects of one-electron reduction and protonation on the electronic properties of the Fe-S clusters in the active-ready form of [FeFe]-hydrogenases. A QM/MM investigation.

Greco C, Bruschi M, Fantucci P, Ryde U, De Gioia L.

Chemphyschem. 2011 Dec 9;12(17):3376-82. doi: 10.1002/cphc.201100498. Epub 2011 Nov 14.

PMID:
22084023
4.

Mechanistic and physiological implications of the interplay among iron-sulfur clusters in [FeFe]-hydrogenases. A QM/MM perspective.

Greco C, Bruschi M, Fantucci P, Ryde U, De Gioia L.

J Am Chem Soc. 2011 Nov 23;133(46):18742-9. doi: 10.1021/ja205542k. Epub 2011 Oct 26.

PMID:
21942468
5.

An acidic loop and cognate phosphorylation sites define a molecular switch that modulates ubiquitin charging activity in Cdc34-like enzymes.

Papaleo E, Ranzani V, Tripodi F, Vitriolo A, Cirulli C, Fantucci P, Alberghina L, Vanoni M, De Gioia L, Coccetti P.

PLoS Comput Biol. 2011 May;7(5):e1002056. doi: 10.1371/journal.pcbi.1002056. Epub 2011 May 26.

6.

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin.

Bertini L, Barbieri V, Fantucci P, De Gioia L, Zampella G.

Dalton Trans. 2011 Aug 14;40(30):7704-12. doi: 10.1039/c1dt10103j. Epub 2011 May 31.

PMID:
21625716
7.

Isocyanide in biochemistry? A theoretical investigation of the electronic effects and energetics of cyanide ligand protonation in [FeFe]-hydrogenases.

Greco C, Bruschi M, Fantucci P, Ryde U, De Gioia L.

Chemistry. 2011 Feb 7;17(6):1954-65. doi: 10.1002/chem.201001493. Epub 2011 Jan 12.

PMID:
21274947
8.

NGF and heart: Is there a role in heart disease?

Govoni S, Pascale A, Amadio M, Calvillo L, D'Elia E, Cereda C, Fantucci P, Ceroni M, Vanoli E.

Pharmacol Res. 2011 Apr;63(4):266-77. doi: 10.1016/j.phrs.2010.12.017. Epub 2010 Dec 30. Review.

PMID:
21195180
9.

DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site.

Zampella G, Fantucci P, De Gioia L.

Chem Commun (Camb). 2010 Dec 14;46(46):8824-6. doi: 10.1039/c0cc02821e. Epub 2010 Oct 18.

PMID:
20953495
10.

Electrocatalytic dihydrogen evolution mechanism of [Fe2(CO)4(kappa(2)-Ph2PCH2CH2PPh2)(mu-S(CH2)3S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigation.

Greco C, Fantucci P, De Gioia L, Suarez-Bertoa R, Bruschi M, Talarmin J, Schollhammer P.

Dalton Trans. 2010 Aug 21;39(31):7320-9. doi: 10.1039/b926040d. Epub 2010 Jul 1.

PMID:
20593098
11.

Near native-state conformational landscape of psychrophilic and mesophilic enzymes: probing the folding funnel model.

Mereghetti P, Riccardi L, Brandsdal BO, Fantucci P, De Gioia L, Papaleo E.

J Phys Chem B. 2010 Jun 10;114(22):7609-19. doi: 10.1021/jp911523h.

PMID:
20518574
12.

Frontal affinity chromatography-mass spectrometry useful for characterization of new ligands for GPR17 receptor.

Calleri E, Ceruti S, Cristalli G, Martini C, Temporini C, Parravicini C, Volpini R, Daniele S, Caccialanza G, Lecca D, Lambertucci C, Trincavelli ML, Marucci G, Wainer IW, Ranghino G, Fantucci P, Abbracchio MP, Massolini G.

J Med Chem. 2010 May 13;53(9):3489-501. doi: 10.1021/jm901691y.

PMID:
20394377
13.

Molecular dynamics investigation of cyclic natriuretic peptides: dynamic properties reflect peptide activity.

Papaleo E, Russo L, Shaikh N, Cipolla L, Fantucci P, De Gioia L.

J Mol Graph Model. 2010 Jun;28(8):834-41. doi: 10.1016/j.jmgm.2010.03.003. Epub 2010 Mar 7.

PMID:
20347361
14.

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

Bruschi M, Greco C, Bertini L, Fantucci P, Ryde U, De Gioia L.

J Am Chem Soc. 2010 Apr 14;132(14):4992-3. doi: 10.1021/ja1008773.

PMID:
20302340
15.

Forced unbinding of GPR17 ligands from wild type and R255I mutant receptor models through a computational approach.

Parravicini C, Abbracchio MP, Fantucci P, Ranghino G.

BMC Struct Biol. 2010 Mar 16;10:8. doi: 10.1186/1472-6807-10-8.

16.

Dynamic properties of a psychrophilic alpha-amylase in comparison with a mesophilic homologue.

Pasi M, Riccardi L, Fantucci P, De Gioia L, Papaleo E.

J Phys Chem B. 2009 Oct 15;113(41):13585-95. doi: 10.1021/jp900790n.

PMID:
19775158
17.
18.
19.

Influence of the [2Fe]H subcluster environment on the properties of key intermediates in the catalytic cycle of [FeFe] hydrogenases: hints for the rational design of synthetic catalysts.

Bruschi M, Greco C, Kaukonen M, Fantucci P, Ryde U, De Gioia L.

Angew Chem Int Ed Engl. 2009;48(19):3503-6. doi: 10.1002/anie.200900494.

PMID:
19350595
20.

Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: the myoglobin case.

Papaleo E, Mereghetti P, Fantucci P, Grandori R, De Gioia L.

J Mol Graph Model. 2009 Jun-Jul;27(8):889-99. doi: 10.1016/j.jmgm.2009.01.006. Epub 2009 Feb 6.

PMID:
19264523
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