Multiple Scattering Calculations for Biological Catalysts

Pettifer, R. F.; Foulis, D.L.; Hermes, Christian J.L.

doi:10.1051/jphyscol:19868102

Cited by 18 publications

(24 citation statements)

References 1 publication

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“…X‐ray absorption measurements were performed at the EMBL EXAFS beamline (c/o DESY, Hamburg) [25, 26]. During the experiments the DORIS III storage ring was operating in dedicated mode at 4.5 GeV with ring currents ranging from 55 to 100 mA.…”

Section: Methodsmentioning

confidence: 99%

XAS characterization of the active sites of novel intradiol ring‐cleaving dioxygenases: hydroxyquinol and chlorocatechol dioxygenases

et al. 1998

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The intradiol cleaving dioxygenases hydroxyquinol 1,2-dioxygenase (HQ1,2O) from Nocardiodes simplex 3E, chlorocatechol 1,2-dioxygenase (ClC1,2O) from Rhodococcus erythropolis 1CP, and their anaerobic substrate adducts (hydroxyquinol-HQ1,2O and 4-chlorocatechol-ClC1,2O) have been characterized through X-ray absorption spectroscopy. In both enzymes the iron(III) is pentacoordinated and the distance distribution inside the Fe(III) first coordination shell is close to that already found in the extensively characterized protocatechuate 3,4-dioxygenase. The coordination number and the bond lengths are not significantly affected by the substrate binding. Therefore it is confirmed that the displacement of a protein donor upon substrate binding has to be considered a general step valid for all intradiol dioxygenases.z 1998 Federation of European Biochemical Societies.

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Section: Methodsmentioning

confidence: 99%

XAS characterization of the active sites of novel intradiol ring‐cleaving dioxygenases: hydroxyquinol and chlorocatechol dioxygenases

et al. 1998

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“…30 Measurements were performed at room temperature with a Si͑220͒ double-crystal monochromator. 31 Three spectra were recorded and averaged after performing an absolute energy calibration. 32 The DORIS III storage ring was running at an energy of 4.4 GeV with positron currents between 70 and 40 mA.…”

Section: Exafs Data Analysismentioning

confidence: 99%

Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

Roccatano

Berendsen

D’Angelo

1998

The Journal of Chemical Physics

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The structure of PX3 (X = Cl, Br, I) molecular liquids from X-ray diffraction, molecular dynamics simulations, and reverse Monte Carlo modeling Structure and predicted near edge x-ray absorption fine structure spectra for the surface of liquid formamide from molecular-dynamics simulation An extended xray absorption fine structure study by employing molecular dynamics simulations: Bromide ion in methanolic solution Molecular dynamics simulations have been carried out for Sr 2ϩ in methanol using different Sr 2ϩ Lennard-Jones parameters and methanol models. X-ray absorption fine structure ͑EXAFS͒ spectroscopy has been employed to assess the reliability of the ion-ion and ion-methanol potential functions used in the simulations. Radial distribution functions of Sr 2ϩ in methanol have been calculated for each simulation and compared with the EXAFS experimental data. This procedure has allowed the determinations of reliable Sr 2ϩ -methanol models which have been used in longer simulations providing an accurate description of the dynamic and structural properties of this system.

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“…16 For each sample three spectra were recorded and averaged after performing an absolute energy calibration. 17 The DORIS III storage ring was running at an energy of 4.4 GeV with positron currents between 70 and 40 mA.…”

Section: Introductionmentioning

confidence: 99%

Evidence of three-body correlation functions in Rb+ and Sr2+ acetonitrile solutions

D’Angelo

Pavel

1999

The Journal of Chemical Physics

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The local structure of Sr2+ and Rb+ ions in acetonitrile has been investigated by x-ray absorption spectroscopy (XAS) and molecular dynamics simulations. The extended x-ray absorption fine structure above the Sr and Rb K edges has been interpreted in the framework of multiple scattering (MS) formalism and, for the first time, clear evidence of MS contributions has been found in noncomplexing ion solutions. Molecular dynamics has been used to generate the partial pair and triangular distribution functions from which model χ(k) signals have been constructed. The Sr2+ and Rb+ acetonitrile pair distribution functions show very sharp and well-defined first peaks indicating the presence of a well organized first solvation shell. Most of the linear acetonitrile molecules have been found to be distributed like hedgehog spines around the Sr2+ and Rb+ ions. The presence of three-body correlations has been singled out by the existence of well-defined peaks in the triangular configurations. Excellent agreement has been found between the theoretical and experimental data enforcing the reliability of the interatomic potentials used in the simulations. These results demonstrate the ability of the XAS technique in probing the higher-order correlation functions in solution. © 1999 American Institute of Physics

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Multiple Scattering Calculations for Biological Catalysts

Cited by 18 publications

References 1 publication

XAS characterization of the active sites of novel intradiol ring‐cleaving dioxygenases: hydroxyquinol and chlorocatechol dioxygenases

XAS characterization of the active sites of novel intradiol ring‐cleaving dioxygenases: hydroxyquinol and chlorocatechol dioxygenases

Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

Evidence of three-body correlation functions in Rb+ and Sr2+ acetonitrile solutions

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