about
Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations.Interactions of Cu(I) with selenium-containing amino acids determined by NMR, XAS, and DFT studies.Synthesis, characterization, DFT calculations, and electrochemical comparison of novel iron(ii) complexes with thione and selone ligands.Enhancement of the physicochemical properties of [Pt(dien)(nucleobase)]2+ for HIVNCp7 targeting.Sulfur and selenium antioxidants: challenging radical scavenging mechanisms and developing structure-activity relationships based on metal binding.Metal Ion Capture Mechanism of a Copper Metallochaperone.Modulation of the stacking interaction of MN4 (M=Pt, Pd, Au) complexes with tryptophan through N-heterocyclic ligands.Is halogen bonding the basis for iodothyronine deiodinase activity?Model mechanisms of sulfhydryl oxidation by methyl- and benzeneseleninic acid, inhibitors of zinc-finger transcription factors.Theoretical studies of [2,3]-sigmatropic rearrangements of allylic selenoxides and selenimides.meso-1,2-bis(methylazo)-1,2-diphenylethane.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.Calculation of photoelectron spectra of molybdenum and tungsten complexes using Green's functions methods.DFT study of the glutathione peroxidase-like activity of phenylselenol incorporating solvent-assisted proton exchange.Effects of nucleobase metalation on frontier molecular orbitals: potential implications for pi-stacking interactions with tryptophan.Photoluminescence of 1-D copper(I) cyanide chains: a theoretical description.Density-functional theory models of xanthine oxidoreductase activity: comparison of substrate tautomerization and protonation.Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networks.Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchange.Tuning the activity of glutathione peroxidase mimics through intramolecular Se···N,O interactions: a DFT study incorporating solvent-assisted proton exchange (SAPE).Modeling the mechanism of the glutathione peroxidase mimic ebselen.Orbital-based insights into parallel-displaced and twisted conformations in π-π interactions.Density functional theory study of the attack of ebselen on a zinc-finger model.Thiol reduction of arsenite and selenite: DFT modeling of the pathways to an as-se bond.Considerations for Reliable Calculation of (77)Se Chemical Shifts.Chalcogen bonding interactions between reducible sulfur and selenium compounds and models of zinc finger proteins.Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic Seleninate.Halogen-Bonding Interactions of Polybrominated Diphenyl Ethers and Thyroid Hormone Derivatives: A Potential Mechanism for the Inhibition of Iodothyronine Deiodinase.Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices.Ruthenium(II) dichloride complexes of chiral, tetradentate aminosulfoxide ligands: stereoisomerism and redox-induced linkage isomerism.Oxidation of Biologically Relevant Chalcogenones and Their Cu(I) Complexes: Insight into Selenium and Sulfur Antioxidant ActivitySynthesis, characterization, and DFT studies of thione and selone Cu(i) complexes with variable coordination geometriesTheoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(i) and silver(i) coordination polymersNetwork formation and photoluminescence in copper(i) halide complexes with substituted piperazine ligandsSynthesis 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 compoundsExperimental and theoretical studies of the reactions Y (a2D) + H2CO and Y (a2D) + CH3CHOExperimental and theoretical evidence for cyclic selenurane formation during selenomethionine oxidationActivation energies of selenoxide elimination from Se-substituted selenocysteinePredicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis
P50
Q30153364-C9EBC397-4FE6-45C1-B63F-B4D2FBE355F8Q34048259-0271BC11-6FF7-4890-AC75-72688BA5175EQ35918169-1C911752-037C-45F6-B0AD-13C52EDF4C01Q36357319-D2E750BA-377B-4103-98AD-64F8B337FF92Q38324046-3DC88D65-11AC-403C-AF06-DC62E0DC1B3DQ40185412-533B90FC-E486-406D-85D6-C0409FD774D8Q42256919-64DB1F7F-94F4-4C6C-981D-80625C3F2710Q43053882-3850D449-C665-4AA6-9705-689F319C89BDQ43253302-F5B911D2-46A5-4FCC-90B4-4DBED39C7D5EQ43270562-E24E3953-CADC-4A04-8AB6-F93C89F88CDDQ43820319-A0C445B7-5FBD-466E-8295-004F9F45C5DFQ44900663-C266F36C-4C2F-4297-8957-910CAE41374CQ44917572-51783D32-6DEF-491E-AD55-E4F218A52F7FQ44930977-E8A41005-51CD-42BF-87DA-90944DF353E4Q44931772-F1593CE0-6F2C-40A4-9FDE-4E21956E219DQ44942343-F0D01EB3-4582-44E4-9B6D-DFF3699F1C97Q44943450-E62BE6FF-DCA9-438A-AC86-FB0A8163D271Q44945985-888DBD04-8DB6-4B57-8659-BE3B6945A5BCQ44946873-C181953F-774C-44B3-A5BA-99ED0732625CQ44966024-9B51CAC7-C8AE-42ED-807F-B373163FE820Q44969804-591EEC71-AE75-48A3-BFB1-430760BE016DQ44970498-1DBC73A3-F6EC-4EBD-A693-236CBBDBF04FQ44985277-3935765A-529B-4F95-A9EC-4434BC9D957EQ44990875-2E514502-D81A-4953-B401-ACFFFE93DEF5Q45005683-A6DAD2EA-829C-4C02-98C5-F401BC8A7EADQ45023021-8DEB73FE-6A43-41BA-B77C-46B19D69F88EQ45027452-E5DB7C1F-4C1D-41FD-BB81-8F49D4CEB1E1Q46719125-D15475CB-598E-4E47-9539-384424E0366CQ48124192-5682AEF4-C41E-44B9-8C39-3442FB3AEEDDQ49720070-3734EA18-B6A8-4F9B-97A9-FB0F093E4222Q51276356-9FC0544D-4E35-4225-886B-362909D36269Q58046804-EF0E8745-D758-4FDC-8300-6919CF5EFAA7Q58046837-372FDB62-E432-465F-AB25-11554D5585ECQ60147145-7804E64E-BD9A-4D6D-8E17-FB62FD0491C3Q60147158-22C5EEA2-DB50-4B0F-84C1-EDA269385485Q74078135-8003C298-A78B-4F7F-93CE-B82FEB5F19E1Q81451846-F3AC5BC6-578B-4C3E-AD54-5DFE35426FCEQ81573887-972D7635-908B-4E3B-A215-DA01CE969393Q83841390-F07D3FA6-FCFC-4DA7-AC43-27F1A26F8A76Q86450030-8FE87839-C3A9-4DB1-8CD7-DB468F8BE691
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Craig A Bayse
@ast
Craig A Bayse
@en
Craig A Bayse
@es
Craig A Bayse
@nl
Craig A Bayse
@sl
type
label
Craig A Bayse
@ast
Craig A Bayse
@en
Craig A Bayse
@es
Craig A Bayse
@nl
Craig A Bayse
@sl
prefLabel
Craig A Bayse
@ast
Craig A Bayse
@en
Craig A Bayse
@es
Craig A Bayse
@nl
Craig A Bayse
@sl
P106
P21
P31
P496
0000-0002-3490-576X