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Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes †.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 7, p. 6368, doi. 10.3390/ijms24076368
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Synthesis, Molecular Modeling and Biological Evaluation of Metabolically Stable Analogues of the Endogenous Fatty Acid Amide Palmitoylethanolamide.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 23, p. 9074, doi. 10.3390/ijms21239074
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- Article
Structurally distinct Mre11 domains mediate MRX functions in resection, end-tethering and DNA damage resistance.
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- Nucleic Acids Research, 2018, v. 46, n. 6, p. 2990, doi. 10.1093/nar/gky086
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Copper coordination to the putative cell binding site of angiogenin: a DFT investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1186-y
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- Article
Computational approaches to shed light on molecular mechanisms in biological processes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 723, doi. 10.1007/s00214-006-0203-4
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Molecular insight into substrate recognition by human cytosolic sialidase NEU2.
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- Proteins, 2012, v. 80, n. 4, p. 1123, doi. 10.1002/prot.24013
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Rational Design of Fe<sub>2</sub>(μ‐PR<sub>2</sub>)<sub>2</sub>(L)<sub>6</sub> Coordination Compounds Featuring Tailored Potential Inversion.
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- ChemPhysChem, 2020, v. 21, n. 20, p. 2279, doi. 10.1002/cphc.202000623
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- Article
Superoxide Reduction by Cu‐Amyloid Beta Peptide Complexes: A Density Functional Theory Study.
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- European Journal of Inorganic Chemistry, 2022, v. 2022, n. 21, p. 1, doi. 10.1002/ejic.202200245
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- Article
Toward Diiron Dithiolato Biomimetics with Rotated Conformation of the [FeFe]‐Hydrogenase Active Site: A DFT Case Study on Electron‐Rich, Isocyanide‐Based Scaffolds.
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- European Journal of Inorganic Chemistry, 2022, v. 2022, n. 17, p. 1, doi. 10.1002/ejic.202200153
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- Article
The MRX complex regulates Exo1 resection activity by altering DNA end structure.
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- EMBO Journal, 2018, v. 37, n. 16, p. 1, doi. 10.15252/embj.201798588
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Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation.
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- Molecules, 2023, v. 28, n. 16, p. 6016, doi. 10.3390/molecules28166016
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- Article
Insights into Triazolylidene Ligands Behaviour at a Di-Iron Site Related to [FeFe]-Hydrogenases.
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- Molecules, 2022, v. 27, n. 15, p. 4700, doi. 10.3390/molecules27154700
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On the photochemistry of Fe<sub>2</sub>(edt)(CO)<sub>4</sub>(PMe<sub>3</sub>)<sub>2</sub>, a [FeFe]‐hydrogenase model: A DFT/TDDFT investigation.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25537
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Cover Feature: H<sub>2</sub> Activation in [FeFe]‐Hydrogenase Cofactor Versus Diiron Dithiolate Models: Factors Underlying the Catalytic Success of Nature and Implications for an Improved Biomimicry (Chem. Eur. J. 5/2019).
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- Chemistry - A European Journal, 2019, v. 25, n. 5, p. 1114, doi. 10.1002/chem.201806123
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H<sub>2</sub> Activation in [FeFe]‐Hydrogenase Cofactor Versus Diiron Dithiolate Models: Factors Underlying the Catalytic Success of Nature and Implications for an Improved Biomimicry.
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- Chemistry - A European Journal, 2019, v. 25, n. 5, p. 1227, doi. 10.1002/chem.201804687
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Electrochemical and Theoretical Investigations of the Oxidatively Induced Reactivity of the Complex [Fe<sub>2</sub>(CO)<sub>4</sub>(κ<sup>2</sup>‐dmpe)(μ‐adt<sup>Bn</sup>)] Related to the Active Site of [FeFe] Hydrogenases.
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- Chemistry - A European Journal, 2018, v. 24, n. 56, p. 15036, doi. 10.1002/chem.201802980
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Influence of the Dithiolate Bridge on the Oxidative Processes of Diiron Models Related to the Active Site of [FeFe] Hydrogenases.
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- Chemistry - A European Journal, 2017, v. 23, n. 18, p. 4364, doi. 10.1002/chem.201605060
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- Article
Photocatalytic Hydrogen Evolution Driven by [FeFe] Hydrogenase Models Tethered to Fluorene and Silafluorene Sensitizers.
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- Chemistry - A European Journal, 2017, v. 23, n. 2, p. 334, doi. 10.1002/chem.201603140
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- Article
Small proteins, great promises: Geographic bioprospecting of Bowman–Birk protease inhibitors and domestication side‐effects in African cowpea (Vigna unguiculata L.).
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- Plants, People, Planet, 2024, v. 6, n. 4, p. 921, doi. 10.1002/ppp3.10507
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On the propagation of the OH radical produced by Cu-amyloid beta peptide model complexes. Insight from molecular modelling.
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- Metallomics, 2020, v. 12, n. 11, p. 1765, doi. 10.1039/d0mt00113a
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Copper reduction and dioxygen activation in Cu–amyloid beta peptide complexes: insight from molecular modelling.
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- Metallomics, 2018, v. 10, n. 11, p. 1618, doi. 10.1039/c8mt00216a
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- Article
Ligand versus Metal Protonation of an Iron Hydrogenase Active Site Mimic.
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- Chemistry - A European Journal, 2007, v. 13, n. 25, p. 7075, doi. 10.1002/chem.200700019
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Dissecting the Intimate Mechanism of Cyanation of {2Fe3S} Complexes Related to the Active Site of All-Iron Hydrogenases by DFT Analysis of Energetics, Transition States, Intermediates and Products in the Carbonyl Substitution Pathway.
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- Chemistry - A European Journal, 2005, v. 11, n. 2, p. 509, doi. 10.1002/chem.200400442
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The ATP-bound conformation of the Mre11–Rad50 complex is essential for Tel1/ATM activation.
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- Nucleic Acids Research, 2019, v. 47, n. 7, p. 3550, doi. 10.1093/nar/gkz038
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- Article
Reductive Behavior of [Fe<sub>2</sub>(CO)<sub>4</sub>(κ<sup>2</sup>-dmpe){μ-(SCH<sub>2</sub>)<sub>2</sub>NBn}]: Effect of Symmetrization on the Rotated Conformation in Fe<sup>I</sup>-Fe<sup>I</sup> Models of [2Fe]<sub>H</sub> Subsite of [Fe-Fe]H<sub>2</sub>ases
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- European Journal of Inorganic Chemistry, 2014, v. 2014, n. 22, p. 3456, doi. 10.1002/ejic.201402335
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- Article
Normal vs. Inverted Ordering of Reduction Potentials in [FeFe]‐Hydrogenases Biomimetics: Effect of the Dithiolate Bulk.
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- Chemistry - A European Journal, 2023, v. 29, n. 38, p. 1, doi. 10.1002/chem.202300569
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Insights into the Two‐Electron Reductive Process of [FeFe]H<sub>2</sub>ase Biomimetics: Cyclic Voltammetry and DFT Investigation on Chelate Control of Redox Properties of [Fe<sub>2</sub>(CO)<sub>4</sub>(κ<sup>2</sup>‐Chelate)(μ‐Dithiolate)]
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- Chemistry - A European Journal, 2020, v. 26, n. 72, p. 17536, doi. 10.1002/chem.202003233
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Mechanistic Analysis of Nucleophilic Substrates Oxidation by Functional Models of Vanadium-Dependent Haloperoxidases: A Density Functional Theory Study.
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 4, p. 515
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Lactate production yield from engineered yeasts is dependent from the host background, the lactate dehydrogenase source and the lactate export.
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- Microbial Cell Factories, 2006, v. 5, p. 4, doi. 10.1186/1475-2859-5-4
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- Article
Silicon-Heteroaromatic [FeFe] Hydrogenase Model Complexes: Insight into Protonation, Electrochemical Properties, and Molecular Structures.
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- Chemistry - A European Journal, 2015, v. 21, n. 13, p. 5061, doi. 10.1002/chem.201406087
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New Fe<sup>I</sup>-Fe<sup>I</sup> Complex Featuring a Rotated Conformation Related to the [2 Fe]<sub>H</sub> Subsite of [Fe-Fe] Hydrogenase.
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- Chemistry - A European Journal, 2013, v. 19, n. 46, p. 15458, doi. 10.1002/chem.201303316
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Crystallographic Characterization of a Fully Rotated, Basic Diiron Dithiolate: Model for the H<sub>red</sub> State?
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- Chemistry - A European Journal, 2013, v. 19, n. 46, p. 15476, doi. 10.1002/chem.201303351
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Electrochemical and Theoretical Investigations of the Role of the Appended Base on the Reduction of Protons by [Fe<sub>2</sub>(CO)<sub>4</sub>(κ<sup>2</sup>-PNP<sup>R</sup>)(μ-S(CH<sub>2</sub>)<sub>3</sub>S] (PNP<sup>R</sup>={Ph<sub>2</sub>PCH<sub>2</sub>}<sub>2</sub>NR, R=Me, Ph)
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- Chemistry - A European Journal, 2012, v. 18, n. 35, p. 11123, doi. 10.1002/chem.201201087
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- Article
The Importance of Stereochemically Active Lone Pairs For Influencing Pb<sup>II</sup> and As<sup>III</sup> Protein Binding.
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- Chemistry - A European Journal, 2012, v. 18, n. 7, p. 2040, doi. 10.1002/chem.201102786
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- Article
On the generation of OH radical species from HO by Cu(I) amyloid beta peptide model complexes: a DFT investigation.
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- Journal of Biological Inorganic Chemistry (JBIC), 2016, v. 21, n. 2, p. 197, doi. 10.1007/s00775-015-1322-y
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A theoretical study of spin states in Ni-S<sub>4</sub> complexes and models of the [NiFe] hydrogenase active site.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 7, p. 873, doi. 10.1007/s00775-004-0588-2
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- Article
Use of the Asymmetrical Chelating N-Donor 2-Imino-Pyridine as a Redox [Fe4S4] Cubane Surrogate at a Di-Iron Site Related to [FeFe]-Hydrogenases.
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- Inorganics, 2023, v. 11, n. 12, p. 463, doi. 10.3390/inorganics11120463
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- Article
Oxidation of Phospholipids by OH Radical Coordinated to Copper Amyloid-β Peptide—A Density Functional Theory Modeling †.
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- Inorganics, 2023, v. 11, n. 6, p. 227, doi. 10.3390/inorganics11060227
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The Photochemistry of Fe 2 (S 2 C 3 H 6)(CO) 6 (µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation.
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- Inorganics, 2021, v. 9, n. 2, p. 16, doi. 10.3390/inorganics9020016
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[FeFe]-Hydrogenase Models and Hydrogen: Oxidative Addition of Dihydrogen and Silanes.
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- Angewandte Chemie International Edition, 2008, v. 47, n. 50, p. 9756, doi. 10.1002/anie.200804400
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- Article