Molecular dynamics study of host-guest interactions in cyclodextrins: Methodology and data analysis for a comparison with solution data and the solid-state structure

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Volumn 57, Issue 1-4, 2007, Pages 683-688

  Raffaini, Giuseppina ^a   Ganazzoli, Fabio ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

Cyclodextrin; Computer simulations; Glycoconjugate; Molecular dynamics; Pair distribution function; Similarity maps

Indexed keywords

EID: 34047175809     PISSN: 09230750     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10847-006-9265-0     Document Type: Conference Paper

References (10)

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9. Mele, A., Raffaini, G., Ganazzoli, F., Selva, A.: β-cyclodextrin and 5-methoxytryptammonium ion host-guest association in vacuo: simulation of non-covalent inclusion by molecular dynamics. J. Incl. Phenom. Macrocyclic Chem. 44, 219-223 (2002)
10. Dodziuk, H., Lukin, O., Nowiński, K.S.: Molecular mechanics calculations of molecular and chiral recognition by cyclodextrins. Is it reliable? The selective complexation of decalins by β-cyclodextrin. J. Mol. Struct. (Theochem). 503, 221-230 (2000)