Lista de obras - Craig A Bayse - Dominio Público Uruguay

A Halogen Bonding Perspective on Iodothyronine Deiodinase Activity

artículo científico publicado en 2020

Activation energies of selenoxide elimination from Se-substituted selenocysteine

artículo científico publicado en 2006

Calculation of photoelectron spectra of molybdenum and tungsten complexes using Green's functions methods

artículo científico publicado en 2007

Chalcogen bonding interactions between reducible sulfur and selenium compounds and models of zinc finger proteins

artículo científico publicado en 2016

Conformation dynamics of cyclic disulfides and selenosulfides in CXXC(U) (X = Gly, Ala) tetrapeptide redox motifs

artículo científico publicado en 2019

Considerations for Reliable Calculation of (77)Se Chemical Shifts

artículo científico publicado en 2005

DFT study of the glutathione peroxidase-like activity of phenylselenol incorporating solvent-assisted proton exchange

artículo científico publicado en 2007

Density functional theory study of the attack of ebselen on a zinc-finger model

artículo científico publicado en 2013

Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation

artículo científico publicado en 2009

Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic Seleninate.

artículo científico publicado en 2015

Effects of nucleobase metalation on frontier molecular orbitals: potential implications for pi-stacking interactions with tryptophan.

artículo científico publicado en 2008

Enhancement of the physicochemical properties of [Pt(dien)(nucleobase)]2+ for HIVNCp7 targeting

artículo científico publicado en 2016

Experimental and theoretical evidence for cyclic selenurane formation during selenomethionine oxidation

scientific article published on 15 November 2005

Experimental and theoretical studies of the reactions Y (a2D) + H2CO and Y (a2D) + CH3CHO

artículo científico publicado en 2007

Halogen Bonding Interactions of Polychlorinated Biphenyls and the Potential for Thyroid Disruption

artículo científico publicado en 2019

Halogen Bonding from the Bonding Perspective with Considerations for Mechanisms of Thyroid Hormone Activation and Inhibition

scientific article published on 27 March 2018

Halogen-Bonding Interactions of Polybrominated Diphenyl Ethers and Thyroid Hormone Derivatives: A Potential Mechanism for the Inhibition of Iodothyronine Deiodinase

artículo científico publicado en 2017

Interactions of Cu(I) with selenium-containing amino acids determined by NMR, XAS, and DFT studies.

artículo científico publicado en 2011

Is halogen bonding the basis for iodothyronine deiodinase activity?

artículo científico publicado en 2010

Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations

artículo científico publicado en 2014

Metal Ion Capture Mechanism of a Copper Metallochaperone

artículo científico publicado en 2015

Model mechanisms of sulfhydryl oxidation by methyl- and benzeneseleninic acid, inhibitors of zinc-finger transcription factors

artículo científico publicado en 2009

Modeling the chelation of As(III) in lewisite by dithiols using density functional theory and solvent-assisted proton exchange

scientific article published on 09 October 2015

Modeling the mechanism of the glutathione peroxidase mimic ebselen

artículo científico publicado en 2011

Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networks

artículo científico publicado en 2009

Modulation of the stacking interaction of MN4 (M=Pt, Pd, Au) complexes with tryptophan through N-heterocyclic ligands

artículo científico publicado en 2013

Network formation and photoluminescence in copper(i) halide complexes with substituted piperazine ligands

artículo científico publicado en 2012

Orbital-based insights into parallel-displaced and twisted conformations in π-π interactions

artículo científico publicado en 2013

Oxidation of Biologically Relevant Chalcogenones and Their Cu(I) Complexes: Insight into Selenium and Sulfur Antioxidant Activity

artículo científico publicado en 2013

Photoluminescence of 1-D copper(I) cyanide chains: a theoretical description

artículo científico publicado en 2009

Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis

artículo científico publicado en 2015

Ruthenium(II) dichloride complexes of chiral, tetradentate aminosulfoxide ligands: stereoisomerism and redox-induced linkage isomerism.

artículo científico publicado en 2013

Sulfur and selenium antioxidants: challenging radical scavenging mechanisms and developing structure-activity relationships based on metal binding.

artículo científico publicado en 2014

Synthesis and characterization of ReCl(H(2))(AsMePh(2))(4), a classical hydride complex; reexamination of ReCl(H(2))(PMePh(2))(4) and theoretical calculations on model compounds

scientific article published on 01 July 2001

Synthesis, characterization, DFT calculations, and electrochemical comparison of novel iron(ii) complexes with thione and selone ligands.

artículo científico publicado en 2016

Synthesis, characterization, and DFT studies of thione and selone Cu(i) complexes with variable coordination geometries

artículo científico publicado en 2011

The theoretical 77Se chemical shift as a probe of selenium state in selenoproteins and their mimics

artículo científico publicado en 2004

Theoretical characterization of the "very rapid" Mo(V) species generated in the oxidation of xanthine oxidase

artículo científico publicado en 2006

Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(i) and silver(i) coordination polymers

scientific article published on 19 May 2014

Theoretical studies of [2,3]-sigmatropic rearrangements of allylic selenoxides and selenimides.

artículo científico publicado en 2009

Thiol reduction of arsenite and selenite: DFT modeling of the pathways to an as-se bond

artículo científico publicado en 2014

Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchange ⬇️

artículo científico publicado el 20 de mayo de 2011

Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices

artículo científico publicado en 2018

Tuning the activity of glutathione peroxidase mimics through intramolecular Se···N,O interactions: a DFT study incorporating solvent-assisted proton exchange (SAPE).

artículo científico publicado en 2011

meso-1,2-bis(methylazo)-1,2-diphenylethane

artículo científico publicado en 2001

Lista de obras de Craig A Bayse

A Halogen Bonding Perspective on Iodothyronine Deiodinase Activity

Activation energies of selenoxide elimination from Se-substituted selenocysteine

Calculation of photoelectron spectra of molybdenum and tungsten complexes using Green's functions methods

Chalcogen bonding interactions between reducible sulfur and selenium compounds and models of zinc finger proteins

Conformation dynamics of cyclic disulfides and selenosulfides in CXXC(U) (X = Gly, Ala) tetrapeptide redox motifs

Considerations for Reliable Calculation of (77)Se Chemical Shifts

DFT study of the glutathione peroxidase-like activity of phenylselenol incorporating solvent-assisted proton exchange

Density functional theory study of the attack of ebselen on a zinc-finger model

Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation

Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic Seleninate.

Effects of nucleobase metalation on frontier molecular orbitals: potential implications for pi-stacking interactions with tryptophan.

Enhancement of the physicochemical properties of [Pt(dien)(nucleobase)]2+ for HIVNCp7 targeting

Experimental and theoretical evidence for cyclic selenurane formation during selenomethionine oxidation

Experimental and theoretical studies of the reactions Y (a2D) + H2CO and Y (a2D) + CH3CHO

Halogen Bonding Interactions of Polychlorinated Biphenyls and the Potential for Thyroid Disruption

Halogen Bonding from the Bonding Perspective with Considerations for Mechanisms of Thyroid Hormone Activation and Inhibition

Halogen-Bonding Interactions of Polybrominated Diphenyl Ethers and Thyroid Hormone Derivatives: A Potential Mechanism for the Inhibition of Iodothyronine Deiodinase

Interactions of Cu(I) with selenium-containing amino acids determined by NMR, XAS, and DFT studies.

Is halogen bonding the basis for iodothyronine deiodinase activity?

Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations

Metal Ion Capture Mechanism of a Copper Metallochaperone

Model mechanisms of sulfhydryl oxidation by methyl- and benzeneseleninic acid, inhibitors of zinc-finger transcription factors

Modeling the chelation of As(III) in lewisite by dithiols using density functional theory and solvent-assisted proton exchange

Modeling the mechanism of the glutathione peroxidase mimic ebselen

Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networks

Modulation of the stacking interaction of MN4 (M=Pt, Pd, Au) complexes with tryptophan through N-heterocyclic ligands

Network formation and photoluminescence in copper(i) halide complexes with substituted piperazine ligands

Orbital-based insights into parallel-displaced and twisted conformations in π-π interactions

Oxidation of Biologically Relevant Chalcogenones and Their Cu(I) Complexes: Insight into Selenium and Sulfur Antioxidant Activity

Photoluminescence of 1-D copper(I) cyanide chains: a theoretical description

Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis

Ruthenium(II) dichloride complexes of chiral, tetradentate aminosulfoxide ligands: stereoisomerism and redox-induced linkage isomerism.

Sulfur and selenium antioxidants: challenging radical scavenging mechanisms and developing structure-activity relationships based on metal binding.

Synthesis and characterization of ReCl(H(2))(AsMePh(2))(4), a classical hydride complex; reexamination of ReCl(H(2))(PMePh(2))(4) and theoretical calculations on model compounds

Synthesis, characterization, DFT calculations, and electrochemical comparison of novel iron(ii) complexes with thione and selone ligands.

Synthesis, characterization, and DFT studies of thione and selone Cu(i) complexes with variable coordination geometries

The theoretical 77Se chemical shift as a probe of selenium state in selenoproteins and their mimics

Theoretical characterization of the "very rapid" Mo(V) species generated in the oxidation of xanthine oxidase

Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(i) and silver(i) coordination polymers

Theoretical studies of [2,3]-sigmatropic rearrangements of allylic selenoxides and selenimides.

Thiol reduction of arsenite and selenite: DFT modeling of the pathways to an as-se bond

Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchange ⬇️

Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices

Tuning the activity of glutathione peroxidase mimics through intramolecular Se···N,O interactions: a DFT study incorporating solvent-assisted proton exchange (SAPE).

meso-1,2-bis(methylazo)-1,2-diphenylethane