Conformational distribution of the potentially neurotoxic metabolite of haloperidol, HPP +, by NMR spectroscopy, X-ray crystallography and molecular dynamics simulations

1997 ◽  
pp. 2627-2632 ◽  
Author(s):  
Frederic Ooms ◽  
Johan Wouters ◽  
Francois Durant ◽  
Neal Castagnoli, Jr. ◽  
Clinton Vant Land ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Dynamics Simulations ◽  
Conformational Distribution

scholarly journals Backdoor opening mechanism in acetylcholinesterase based on X-ray crystallography and molecular dynamics simulations

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pp. 1114-1118 ◽  
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Jacques-Philippe Colletier ◽  
Yechun Xu ◽  
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...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Dynamics Simulations

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ChemBioChem ◽  
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Author(s):  
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Murray Goodman ◽  
Yusuke Amino ◽  
Michele Saviano ◽  
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Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Conformation Analysis ◽  
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X Ray ◽  
Dynamics Simulations

The annular tautomerism of lithium 1,2,3-triazolate

2017 ◽  
Vol 41 (4) ◽  
pp. 1430-1435 ◽  
Author(s):  
Martin Pulst ◽  
Hossam Elgabarty ◽  
Daniel Sebastiani ◽  
Jörg Kressler
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Tautomeric Equilibrium ◽  
X Ray Diffraction ◽  
X Ray ◽  
Annular Tautomerism ◽  
Dynamics Simulations

The tautomeric equilibrium of 1-lithium-1,2,3-triazolate (1Li-TR) and 2-lithium-1,2,3-triazolate (2Li-TR) is studied by X-ray diffraction, NMR spectroscopy and molecular dynamics simulations.

scholarly journals Structural Elucidation of Dendritic Host–Guest Complexes by X-ray Crystallography and Molecular Dynamics Simulations

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pp. 7883-7889 ◽  
Author(s):  
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Koen Pieterse ◽  
Maarten A. C. Broeren ◽  
Huub Kooijman ◽  
Anthony L. Spek ◽  
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Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Elucidation ◽  
X Ray ◽  
X Ray Crystallography ◽  
Dynamics Simulations
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