Molecular dynamics and free energy calculations on the peculiar bimodal alkali ion selectivity of an 8-subunit cavitand
- Auteur
- BAYLY, C. I; KOLLMAN, P. A
Univ. California, school pharmacy, dep. pharmaceutical chemistry, San Francisco CA 94143, United States - Source
Journal of the American Chemical Society. 1994, Vol 116, Num 2, pp 697-703
- CODEN
- JACSAT
- ISSN
- 0002-7863
- Domaine scientifique
- Biochemistry, molecular biology, biophysics; Chemistry; Organic chemistry; Atomic molecular physics
- Editeur
- American Chemical Society, Washington, DC
- Pays de publication
- United States
- Type de document
- Article
- Langue
- English
- Mot clé (fr)
- Composé benzénique Composé inclusion Etude théorique Macrocycle Méthode champ force Méthode dynamique moléculaire Simulation ordinateur Sélectivité Cavitand Sphérand Métal alcalin Ion
- Mot clé (en)
- Benzenic compound Inclusion compound Theoretical study Macrocycle Force field method Molecular dynamics method Computer simulation Selectivity Alkali metal Ions
- Mot clé (es)
- Compuesto bencénico Compuesto inclusión Estudio teórico Macrociclo Método campo fuerza Método dinámico molecular Simulación computadora Selectividad Metal alcalino Ión
- Classification
- Pascal
- 001 Sciences exactes et technologie / 001C Chimie / 001C03 Chimie organique / 001C03B Réactivité et mécanismes / 001C03B06 Divers
- Discipline
- Organic chemistry
- Provenance
- Inist-CNRS
- Base de données
- PASCAL
- Identifiant INIST
- 3977397
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/ja00081a034 
https://dx.doi.org/10.1021/ja00081a034
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