Illustration of a computational pipeline for evaluating cyclodextrin host-guest complex formation through conformational capture of bullvalene.

Shadfar, Zahra; Yahiaoui, Oussama; Collier, Thomas A; Fallon, Thomas; Allison, Jane R

Shadfar, Zahra; Yahiaoui, Oussama; Collier, Thomas A; Fallon, Thomas; Allison, Jane R.

Afiliación

Shadfar Z; Centre for Theoretical Chemistry and Physics, Institute of Natural and Mathematical Sciences, Massey University, Auckland 0632, New Zealand.
Yahiaoui O; Department of Chemistry, School of Physical Sciences, University of Adelaide, Adelaide, SA 5005, Australia.
Collier TA; Centre for Theoretical Chemistry and Physics, Institute of Natural and Mathematical Sciences, Massey University, Auckland 0632, New Zealand.
Fallon T; Department of Chemistry, School of Physical Sciences, University of Adelaide, Adelaide, SA 5005, Australia.
Allison JR; Maurice Wilkins Centre for Molecular Biodiscovery and School of Biological Sciences, University of Auckland, Auckland 1010, New Zealand.

J Chem Phys ; 154(15): 154105, 2021 Apr 21.

Article en En | MEDLINE | ID: mdl-33887942

Asunto(s)

Hidrocarburos Alicíclicos/química; beta-Ciclodextrinas/química; gamma-Ciclodextrinas/química; Conformación Molecular; Simulación de Dinámica Molecular; Termodinámica

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Beta-Ciclodextrinas / Gamma-Ciclodextrinas / Hidrocarburos Alicíclicos Idioma: En Revista: J Chem Phys Año: 2021 Tipo del documento: Article País de afiliación: Nueva Zelanda

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