The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
- Author
- FOGUERI, Uma R2 ; KOZUCH, Sebastian1 2 ; KARTON, Amir3 ; MARTIN, Jan M. L1 2
[1] Department of Organic Chemistry, Weizmann Institute of Science, 76100 Rechovot, Israel
[2] Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76201, United States
[3] School of Chemistry and Biochemistry, University of Western Australia, Crawley, WA 6009, Perth, Australia - Source
The journal of physical chemistry. A. 2013, Vol 117, Num 10, pp 2269-2277, 9 p ; ref : 70 ref
- ISSN
- 1089-5639
- Scientific domain
- General chemistry, physical chemistry; Materials; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Calcul ab initio Conformation Etude théorique Fonction onde Liaison hydrogène Mélatonine Méthode fonctionnelle densité 3115A 3115E 8715H
- Keyword (en)
- Ab initio calculations Conformation Theoretical study Wave functions Hydrogen bonds Melatonin Density functional method
- Keyword (es)
- Conformación
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 001B30A15A Ab initio calculations
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 001B30A15E Density-functional theory
- Pascal
- 002 Biological and medical sciences / 002A Fundamental and applied biological sciences. Psychology / 002A03 Molecular biophysics / 002A03I Conformational dynamics in molecular biology
- Discipline
- Atomic and molecular physics Molecular biophysics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 27211706
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/jp312644t 
https://dx.doi.org/10.1021/jp312644t
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