Filters

Chiara Nicolafrancesco, Jaroslav Kočišek, Alberto Luna, Janina Kopyra, Manuel Alcamí, Bernd A Huber, Fernando Martín, Alicja Domaracka, Patrick Rousseau, Sergio Díaz-Tendero, Darío Barreiro-Lage

Physical chemistry chemical physics : PCCP 2022;24(2):941-954

Full Text

Abstract

Influence of Primary Coordination Sphere on Anion Rebound Selectivity in Nonheme Fe Enzyme-Catalyzed C(sp3)-H Functionalization: A Comparative Experimental and Computational Study of EgtB and ACCO.

Liu-Peng Zhao, Rui Guo, Binh Khanh Mai, Heyu Chen, Peng Liu, Yang Yang

Journal of the American Chemical Society 2026;148(29):31063-31078

Full Text

Abstract

Broken-Symmetry Density Functional Theory Analysis of the Ω Intermediate in Radical -Adenosyl-l-methionine Enzymes: Evidence for a Near-Attack Conformer over an Organometallic Species.

Steven O Mansoorabadi, Patrick H Donnan

Journal of the American Chemical Society 2022;144(8):3381-3385

Full Text

Abstract

Oxygen sensitivity of [FeFe]-hydrogenase: a comparative study of active site mimics inside outside the enzyme.

Shanika Yadav, Thomas Happe, Ulf-Peter Apfel, Michael Roemelt, Sven T Stripp, Rieke Haas, Esma Birsen Boydas

Physical chemistry chemical physics : PCCP 2024;26(28):19105-19116

Full Text

Abstract

Synthetic Model Complex of the Key Intermediate in Cytochrome P450 Nitric Oxide Reductase.

Ashley B McQuarters, Elizabeth J Blaesi, Jeff W Kampf, E Ercan Alp, Jiyong Zhao, Michael Hu, Carsten Krebs, Nicolai Lehnert

Inorganic chemistry 2019;58(2):1398-1413

Full Text

Abstract

The structure of the anti-aging agent J147 used for treating Alzheimer's disease.

Guy J Clarkson, M Ángeles Farrán, Rosa M Claramunt, Ibon Alkorta, José Elguero

Acta crystallographica. Section C, Structural chemistry 2019;75(Pt 3):271-276

Full Text

Abstract

Results: 1 – 15 / 172

Filters

Expert Opinion

Text Availability

Publication Types

Publication Year

Results for ""Density Functional Theory""[mesh_terms]

How feasible is the reversible S-dissociation mechanism for the activation of FeMo-co, the catalytic site of nitrogenase?

Is there computational support for an unprotonated carbon in the E state of nitrogenase?

The chlorite adduct of aquacobalamin: contrast with chlorite dismutase.

Spectroscopic and Computational Insights into the Mechanism of Cofactor Cobalt-Carbon Bond Homolysis by the Adenosylcobalamin-Dependent Enzyme Ethanolamine Ammonia-Lyase.

An electrostatic duel: subtle differences in the catalytic performance of monoamine oxidase A and B isoenzymes elucidated at the residue level using quantum computations.

Comparative oxidative ability of mononuclear and dinuclear high-valent iron-oxo species towards the activation of methane: does the axial/bridge atom modulate the reactivity?

Zinc and Its Critical Role in : Insights from DFT/SMD Calculations.

Computational insights into oxysterols: MD and DFT applications in pharmaceutical research.

Synthesis and structural elucidation of a phthalide analog using NMR analysis and DFT calculations.

Controlling the diversity of ion-induced fragmentation pathways by -methylation of amino acids.

Influence of Primary Coordination Sphere on Anion Rebound Selectivity in Nonheme Fe Enzyme-Catalyzed C(sp3)-H Functionalization: A Comparative Experimental and Computational Study of EgtB and ACCO.

Broken-Symmetry Density Functional Theory Analysis of the Ω Intermediate in Radical -Adenosyl-l-methionine Enzymes: Evidence for a Near-Attack Conformer over an Organometallic Species.

Oxygen sensitivity of [FeFe]-hydrogenase: a comparative study of active site mimics inside outside the enzyme.

Synthetic Model Complex of the Key Intermediate in Cytochrome P450 Nitric Oxide Reductase.

The structure of the anti-aging agent J147 used for treating Alzheimer's disease.

Results for
""Density Functional Theory""[mesh_terms]