Modelling of Molecular and Chiral Recognition by Cyclodextrins : Is It Reliable? Part 2. Molecular Dynamics Calculations in Vacuum Pertaining to the Selective Complexation of Decalins by B-Cyclodextrin

• Autorzy: Dodziuk H. , Lukin O.
• Języki publikacji: EN

Abstrakty

EN

Molecular modelling is frequently used to rationalize experimental finding concerning molecular and chiral recognition by cyclodextrins, although the reliability of neither molecular mechanics nor molecular dynamics in this domain has been extensively analyzed. We have recently started a program aiming at the evaluation of computational methods applied in cyclodextrin research.

Słowa kluczowe

EN

cyclodextrins; decalin; molecular recognition; chiral recognition

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2000
• Tom: Vol. 74, nr 7
• Strony: 997--1001

Twórcy

autor

Dodziuk H.

autor

Lukin O.

• Institute of Physical Chemistry Institute of Organic Chemistry Polish Academy of Sciences 001-224 Warsaw, Kasprzaka 44