Insight into enzymatic C-F bond formation from QM and QM/MM calculations
- Author
- SENN, Hans Martin1 ; O'HAGAN, David2 ; THIEL, Walter1
[1] Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr, Germany
[2] School of Chemistry and Centre for Biomolecular Science, University of St. Andrews, St. Andrews, KY16 9ST, United Kingdom - Source
Journal of the American Chemical Society. 2005, Vol 127, Num 39, pp 13643-13655, 13 p ; ref : 76 ref
- CODEN
- JACSAT
- ISSN
- 0002-7863
- Scientific domain
- Biochemistry, molecular biology, biophysics; Chemistry; Organic chemistry; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Aminoacide soufré Anion minéral Barrière énergie Catalyse enzymatique Changement conformation Dynamique conformationnelle Désoxygénation Energie activation Etat transition Etude théorique Fluoration Fluorure Méthode dynamique moléculaire Méthode fonctionnelle densité Réaction catalytique Réaction ion molécule Réaction nucléophile Schéma réactionnel Fluorinase Méthionine(S-adénosyl) Règle anti-Markownikoff
- Keyword (en)
- Sulfur containing aminoacid Inorganic anion Energy barrier Enzymatic catalysis Conformational changes Conformational dynamics Deoxygenation Activation energy Transition state Theoretical study Fluorination Fluorides Molecular dynamics method Density functional method Catalytic reaction Ion molecule reaction Nucleophilic reaction Reaction path
- Keyword (es)
- Aminoácido azufrado Anión inorgánico Barrera energía Catálisis enzimática Dinámica conformacional Desoxigenación Energía activación Estado transitorio Estudio teórico Fluoración Fluoruro Método dinámico molecular Reacción catalítica Reacción ión molécula Reacción nucléofila Esquema reacciones
- Classification
- Pascal
- 002 Biological and medical sciences / 002A Fundamental and applied biological sciences. Psychology / 002A03 Molecular biophysics / 002A03E Physical chemistry in biology / 002A03E01 Mechanisms. Catalysis. Electron transfer. Models
- Discipline
- Molecular biophysics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 17165259
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1021/ja053875s 
https://dx.doi.org/10.1021/ja053875s
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