Validating a strategy for molecular dynamics simulations of cyclodextrin inclusion complexes through single-crystal X-ray and NMR experimental data: a case study.
作者： Giuseppina Raffaini , Fabio Ganazzoli , Luciana Malpezzi , Claudio Fuganti , Giovanni Fronza
DOI: 10.1021/JP901581E
关键词:
摘要: … case study to test the results of molecular dynamics (MD) simulations. The customary … O solution and single crystal X-ray diffraction so as to validate the simulation procedure. The …
acs.org
sci-hub.se 参考文章(28)
George M. Sheldrick, Thomas R. Schneider, SHELXL: high-resolution refinement. Methods in Enzymology. ,vol. 277, pp. 319- 343 ,(1997) , 10.1016/S0076-6879(97)77018-6
Noriaki Funasaki, Masao Nomura, Hiroshi Yamaguchi, Seiji Ishikawa, Saburo Neya, References for NMR Chemical Shift Measurements in Cyclodextrin Solutions Bulletin of the Chemical Society of Japan. ,vol. 73, pp. 2727- 2728 ,(2000) , 10.1246/BCSJ.73.2727
Maribel Añibarro, Katrin Geßler, Isabel Usón, George M Sheldrick, Wolfram Saenger, X-ray structure of β-cyclodextrin-2,7-dihydroxy-naphthalene·4.6 H2O: an unusually distorted macrocycle Carbohydrate Research. ,vol. 333, pp. 251- 256 ,(2001) , 10.1016/S0008-6215(01)00131-8
Th. Ackermann, K. A. Connors: Binding constants — the measurement of molecular complex stability, John Wiley & Sons, New York, Chichester, Brisbane, Toronto, Singapore 1987. 411 Seiten, Preis: £ 64.15 Berichte der Bunsengesellschaft für physikalische Chemie. ,vol. 91, pp. 1398- 1398 ,(1987) , 10.1002/BBPC.19870911223
H Dodziuk, O Lukin, K.S Nowiński, Molecular mechanics calculations of molecular and chiral recognition by cyclodextrins. Is it reliable? The selective complexation of decalins by β-cyclodextrin Journal of Molecular Structure-theochem. ,vol. 503, pp. 221- 230 ,(2000) , 10.1016/S0166-1280(99)00299-7
Kaneto Uekama, Fumitoshi Hirayama, Tetsumi Irie, Cyclodextrin Drug Carrier Systems. Chemical Reviews. ,vol. 98, pp. 2045- 2076 ,(1998) , 10.1021/CR970025P
Juan Luis Asensio, Manuel Martin-Pastor, Jesus Jimenez-Barbero, The use of CVFF and CFF91 force fields in conformational analysis of carbohydrate molecules. Comparison with AMBER molecular mechanics and dynamics calculations for methyl α-lactoside International Journal of Biological Macromolecules. ,vol. 17, pp. 137- 148 ,(1995) , 10.1016/0141-8130(95)92680-O
Hervé Desvaux, Patrick Berthault, Nicolaos Birlirakis, Maurice Goldman, Martial Piotto, Improved Versions of Off-Resonance ROESY Journal of Magnetic Resonance, Series A. ,vol. 113, pp. 47- 52 ,(1995) , 10.1006/JMRA.1995.1054
Paola Franchi, Marco Lucarini, Elisabetta Mezzina, Gian Franco Pedulli, Combining Magnetic Resonance Spectroscopies, Mass Spectrometry, and Molecular Dynamics: Investigation of Chiral Recognition by 2,6-di-O-Methyl-β-cyclodextrin Journal of the American Chemical Society. ,vol. 126, pp. 4343- 4354 ,(2004) , 10.1021/JA049713Y
F Hirayama, Cyclodextrin-based controlled drug release system Advanced Drug Delivery Reviews. ,vol. 36, pp. 125- 141 ,(1999) , 10.1016/S0169-409X(98)00058-1