Metalloion−Ligand Binding Energies and Biological Function of Metalloenzymes Such as Carbonic Anhydrase. A Study Based on ab Initio Calculations and Experimental Ion−Ligand Equilibria in the Gas Phase

Michael Peschke; Arthur T. Blades; Paul Kebarle

doi:10.1021/ja992406l

Metalloion−Ligand Binding Energies and Biological Function of Metalloenzymes Such as Carbonic Anhydrase. A Study Based on ab Initio Calculations and Experimental Ion−Ligand Equilibria in the Gas Phase

Journal of the American Chemical Society ◽

10.1021/ja992406l ◽

2000 ◽

Vol 122 (7) ◽

pp. 1492-1505 ◽

Cited By ~ 39

Author(s):

Michael Peschke ◽

Arthur T. Blades ◽

Paul Kebarle

Keyword(s):

Carbonic Anhydrase ◽

Ligand Binding ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Biological Function ◽

Binding Energies

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Ab Initio Calculations on Sequential Reactions of Nitric Oxide with Titanium Ions in the Gas Phase

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03461 ◽

2020 ◽

Vol 124 (25) ◽

pp. 5194-5203

Author(s):

Zahra Safaei ◽

Alireza Shayesteh

Keyword(s):

Nitric Oxide ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Sequential Reactions

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ChemInform Abstract: The Molecular Structure and Conformational Behaviour of 2-Chloro-1,3- butadiene (Chloroprene) Studied by Gas-Phase Electron Diffraction and ab initio Calculations.

ChemInform ◽

10.1002/chin.199123053 ◽

2010 ◽

Vol 22 (23) ◽

pp. no-no

Author(s):

G. GUNDERSEN ◽

H. G. THOMASSEN ◽

J. E. BOGGS ◽

C. PENG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction

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Gas-phase vibrational spectroscopy and ab initio calculations of Rb+(H2O)n and Rb+(H2O)nAr cluster ions

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2009.08.001 ◽

2009 ◽

Vol 257 (2) ◽

pp. 157-163 ◽

Cited By ~ 14

Author(s):

Amy L. Nicely ◽

Dorothy J. Miller ◽

James M. Lisy

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Vibrational Spectroscopy ◽

Cluster Ions

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Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a806289g ◽

1998 ◽

pp. 3685-3692 ◽

Cited By ~ 24

Author(s):

Paul T. Brain ◽

Helen E. Brown ◽

Anthony J. Downs ◽

Tim M. Greene ◽

Emma Johnsen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Single Crystal ◽

Ab Initio ◽

Gas Phase ◽

X Ray Diffraction ◽

X Ray ◽

Gas Phase Electron Diffraction

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The Interaction of Water and Dibromine in the Gas Phase: An Investigation of the Complex H2O⋅⋅⋅Br2 by Rotational Spectroscopy and Ab Initio Calculations

Chemistry - A European Journal ◽

10.1002/1521-3765(20020215)8:4<940::aid-chem940>3.0.co;2-h ◽

2002 ◽

Vol 8 (4) ◽

pp. 940-950 ◽

Cited By ~ 28

Author(s):

Anthony C. Legon ◽

Jennifer M. A. Thumwood ◽

Eric R. Waclawik

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Rotational Spectroscopy

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3-chloro-1-butene: gas-phase molecular structure and conformations as determined by electron diffraction and by molecular mechanics and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87228-2 ◽

1984 ◽

Vol 118 (3-4) ◽

pp. 319-332 ◽

Cited By ~ 12

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase

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A study of the asymmetry of ligands in bis(trichlorosilyl)tert-butylphosphine, PBut(SiCl3)2: molecular structure by gas-phase electron diffraction and ab initio calculations

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b204823j ◽

2002 ◽

pp. 3787 ◽

Cited By ~ 5

Author(s):

Sarah L. Hinchley ◽

Heather E. Robertson ◽

David W. H. Rankin ◽

Wolf-W. du Mont

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

The Asymmetry ◽

Gas Phase Electron Diffraction

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Ab initio calculations of core electron binding energies and shifts in halomethanes

Theoretica Chimica Acta ◽

10.1007/bf00527434 ◽

1973 ◽

Vol 31 (2) ◽

pp. 171-182 ◽

Cited By ~ 42

Author(s):

David B. Adams ◽

David T. Clark

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Binding Energies ◽

Core Electron ◽

And Shifts ◽

Electron Binding Energies ◽

Electron Binding

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Gas-Phase Structures and Conformational Properties of Malonic Acid Derivatives, [CY2(COX)2], as Studied by Electron Diffraction and Ab Initio Calculations

Structures and Conformations of Non-Rigid Molecules ◽

10.1007/978-94-011-2074-6_26 ◽

1993 ◽

pp. 535-565

Author(s):

H.-G. Mack

Keyword(s):

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Malonic Acid ◽

Phase Structures ◽

Conformational Properties ◽

Malonic Acid Derivatives ◽

Cox 2

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Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1528607 ◽

2003 ◽

Vol 118 (3) ◽

pp. 1214-1220 ◽

Cited By ~ 16

Author(s):

Zdeněk Zelinger ◽

Pascal Dréan ◽

Adam Walters ◽

Juan Ramon Avilès Moreno ◽

Marcel Bogey ◽

...

Keyword(s):

Infrared Spectroscopy ◽

High Resolution ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Millimeter Wave ◽

Phase Detection

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