DOI: 10.1007/bf00577068. A molecular dynamics simulation of crystalline α-cyclodextrin hexahydrate

A molecular dynamics simulation of crystalline α-cyclodextrin hexahydrate

10.1007/bf00577068

Crossref journal-article

Springer Science and Business Media LLC

European Biophysics Journal (297)

Bibliography

Koehler, J. E. H., Saenger, W., & van Gunsteren, W. F. (1987). A molecular dynamics simulation of crystalline Î±-cyclodextrin hexahydrate. European Biophysics Journal, 15(4), 197â210.

Authors 3

J. E. H. Koehler (first)
W. Saenger (additional)
W. F. van Gunsteren (additional)

References 23 Referenced 112

Åqvist A, Gunsteren WF van, Leijonmarck M, Tapia O (1985) A molecular dynamics study of thec-terminal fragment of the L7/L12 ribosomal protein. Secondary structure motion in a 150 ps trajectory. J Mol Biol 183:461?477 (10.1016/0022-2836(85)90014-2) / J Mol Biol by A Åqvist (1985)
Berendsen HJC, Gunsteren WF van (1984) Molecular dynamics simulations: techniques and approaches. In: Barnes AJ, Orville-Thomas WJ, Yarwood J (eds) NATO ASI Series, vol C135. On molecular liquids ? dynamics and interactions. Reidel, Dordrecht, pp 475?500 / NATO ASI Series, vol C135. On molecular liquids ? dynamics and interactions by HJC Berendsen (1984)
Berendsen HJC Postma JPM, Gunsteren WF van, Hermans J (1981) Interaction models for water in relation to protein hydration. In: Pullman B (ed) Intermolecular forces. Reidel, Dordrecht, pp 331?342 (10.1007/978-94-015-7658-1_21) / Intermolecular forces by HJC Berendsen (1981)
Berendsen HJC, Postma JPM, Gunsteren WF van, di Nola A, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81:3684?3690 (10.1063/1.448118) / J Chem Phys by HJC Berendsen (1984)
Berendsen HJC, Gunsteren WF van, Zwinderman HRJ, Geurtsen RG (1986) Simulations of proteins in water. Ann NY Acad Sci (in press) (10.1111/j.1749-6632.1986.tb20961.x)
Chacko KK, Saenger W (1981) Topography of cyclodextrin inclusion complexes. 15. Crystal and molecular structure of the cyclohexaamylose ? 7.57 water complex, form III. Four and six-membered circular hydrogen bonds. J Am Chem Soc 103:1708?1714 (10.1021/ja00397a021) / J Am Chem Soc by KK Chacko (1981)
Cramer F, Saenger W, Spatz HC (1967) Inclusion compounds, XIX. The formation of inclusion compounds of ?-cyclodextrin in aqueous solutions. Thermodynamics and kinetics. J Am Chem Soc 89:14?20 (10.1021/ja00977a003) / J Am Chem Soc by F Cramer (1967)
Gunsteren WF van, Berendsen HJC (1977) Algorithms for macromolecular dynamics and constrained dynamics. Mol Phys 34:1311?1327 (10.1080/00268977700102571) / Mol Phys by WF Gunsteren van (1977)
Gunsteren WF van, Berendsen HJC (1985) Molecular dynamics simulations: techniques and applications to proteins. In: Hermans J (ed) Molecular dynamics and protein structure. Polycrystal Books Service, Western Springs, Ill, pp 5?14 / Molecular dynamics and protein structure by WF Gunsteren van (1985)
Gunsteren WF van, Karplus M (1982) Effect of constraints on the dynamics of macromolecules. Macromolecules 15:1528?1544 (10.1021/ma00234a015) / Macromolecules by WF Gunsteren van (1982)
Gunsteren WF van, Berendsen HJC, Hermans J Hol WGJ, Postma JPM (1983) Computer simulation of the dynamics of hydrated protein crystals and its comparison with X-ray data. Proc Natl Acad Sci USA 80:4315?4319 (10.1073/pnas.80.14.4315) / Proc Natl Acad Sci USA by WF Gunsteren van (1983)
Hingerty B, Klar B, Hardgrove GL, Betzel C, Saenger W (1984) Neutron diffraction of alpha, beta and gamma cyclodextrins: hydrogen bonding patterns. J Biomol Struct Dyn 2:249?260 (10.1080/07391102.1984.10507561) / J Biomol Struct Dyn by B Hingerty (1984)
Kim KS, Clementi E (1985) Hydration analysis of the intercalated complex of deoxydinucleoside phosphate and proflavin; computer simulations. J Phys Chem 89:3655?3663 (10.1021/j100263a017) / J Phys Chem by KS Kim (1985)
Klar B, Hingerty B, Saenger W (1980) Topography of cyclodextrin inclusion complexes. XII. Hydrogen bonding in the crystal structure of ?-cyclodextrin hexahydrate: the use of a multicounter detector in neutron diffraction. Acta Crystallogr B36:1154?1165 (10.1107/S0567740880005481) / Acta Crystallogr B by B Klar (1980)
Krüger P, Strassburger W, Wollmer A, van Gunsteren WF (1985) A comparison of the structure and dynamics of avian pancreatic polypeptide hormone in solution and in the crystal. Eur Biophys J 13:77?88 (10.1007/BF00256528) / Eur Biophys J by P Krüger (1985)
Kuriyan J, Petsko GA, Levy RM, Karplus M (1986) Effect of anisotropy and anharmonicity on protein crystallographic refinement. An evaluation by molecular dynamics. J Mol Biol 190:227?254 (10.1016/0022-2836(86)90295-0) / J Mol Biol by J Kuriyan (1986)
Lindner K, Saenger W (1982) Topography of cyclodextrin inclusion complexes. XVI. Cyclic system of hydrogen bonds: structure of ?-cyclodextrin hexahydrate, form (II): comparison with form (I). Acta Crystallogr B38:203?210 (10.1107/S0567740882002386) / Acta Crystallogr B by K Lindner (1982)
Manor PC, Saenger W (1974) Topography of cyclodextrin inclusion complexes. III. Crystal and molecular structure of cyclohexaamylose hexahydrate, the (H2O2) inclusion complex. J Am Chem Soc 96:3630?3639 (10.1021/ja00818a042) / J Am Chem Soc by PC Manor (1974)
Mezei M, Beveridge DL, Berman HM, Goodfellow JM, Finney JL, Neidle S (1983) Monte Carlo studies on water in the dCpG/proflavin crystal hydrate. J Biomol Struct Dyn 1:287?297 (10.1080/07391102.1983.10507440) / J Biomol Struct Dyn by M Mezei (1983)
Ryckaert JP, Ciccotti G, Berendsen HJC (1977) Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics ofn-alkanes. J Comput Phys 23:327?341 (10.1016/0021-9991(77)90098-5) / J Comput Phys by JP Ryckaert (1977)
Saenger W (1980) Cyclodextrin inclusion compounds in research and industry. Angew Chem (Int Ed Engl) 19:344?362 (10.1002/anie.198003441) / Angew Chem (Int Ed Engl) by W Saenger (1980)
Saenger W, Betzel C, Hingerty B, Brown GM (1982) Flip-flop hydrogen bonding in a partially disordered system. Nature 296:581?583 (10.1038/296581a0) / Nature by W Saenger (1982)
Vovelle F, Goodfellow JM, Savage HFJ, Barnes P, Finney JL (1985) Solvent structure in vitamin B12 coenzyme crystals. Eur Biophys J 11:225?237 (10.1007/BF00261999) / Eur Biophys J by F Vovelle (1985)

Dates

Type	When
Created	20 years, 9 months ago (Nov. 20, 2004, 4:57 p.m.)
Deposited	6 years, 4 months ago (April 9, 2019, 8:46 a.m.)
Indexed	2 weeks, 6 days ago (Aug. 7, 2025, 4:53 a.m.)
Issued	38 years, 1 month ago (July 1, 1987)
Published	38 years, 1 month ago (July 1, 1987)
Published Print	38 years, 1 month ago (July 1, 1987)

Funders 0

None

BibTeX

@article{Koehler_1987, title={A molecular dynamics simulation of crystalline α-cyclodextrin hexahydrate}, volume={15}, ISSN={1432-1017}, url={http://dx.doi.org/10.1007/bf00577068}, DOI={10.1007/bf00577068}, number={4}, journal={European Biophysics Journal}, publisher={Springer Science and Business Media LLC}, author={Koehler, J. E. H. and Saenger, W. and van Gunsteren, W. F.}, year={1987}, month=jul, pages={197–210} }

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