Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins
| dc.contributor.author | Naidoo, Kevin J | |
| dc.contributor.author | Gamieldien, M R | |
| dc.contributor.author | Chen, J Y-J | |
| dc.contributor.author | Widmalm, G | |
| dc.contributor.author | Maliniak, A | |
| dc.date.accessioned | 2016-08-15T13:31:56Z | |
| dc.date.available | 2016-08-15T13:31:56Z | |
| dc.date.issued | 2008 | |
| dc.date.updated | 2016-08-15T10:39:51Z | |
| dc.description.abstract | We investigate, using molecular dynamics (MD) computer simulations, the conformational behavior of α-, β-, and γ-cyclodextrins (CDs). Our analysis of a 30 ns trajectory of CD solution dynamics reveals the underlying conformational behaviours of the CDs that explain their relative flexibility. The distributions of the torsion angles related to the glycosidic linkages, P(ϕ,ψ) were calculated for the three CDs. Most noticeable is the limited range in ϕ torsion rotations compared with ψ rotations for all the CDs. This difference between the three CDs is amplified in the motion and dynamics of their glucose monomers when we monitor their orientational and librational positions relative to the macrocyclic mean plane. The relaxation times of the monomers to their equilibrium orientations follow the pattern γ-CD > α-CD > β-CD. The root-mean-square deviations of the motion of the monomer centers of mass from the mean macrocyclic planes exhibit the same trend. | en_ZA |
| dc.identifier | http://dx.doi.org/10.1021/jp805174y | |
| dc.identifier.apacitation | Naidoo, K. J., Gamieldien, M. R., Chen, J. Y., Widmalm, G., & Maliniak, A. (2008). Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins. <i>J. Phys. Chem. B.</i>, http://hdl.handle.net/11427/21251 | en_ZA |
| dc.identifier.chicagocitation | Naidoo, Kevin J, M R Gamieldien, J Y-J Chen, G Widmalm, and A Maliniak "Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins." <i>J. Phys. Chem. B.</i> (2008) http://hdl.handle.net/11427/21251 | en_ZA |
| dc.identifier.citation | Naidoo, K. J., Gamieldien, M. R., Chen, J. Y. J., Widmalm, G., & Maliniak, A. (2008). Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins. The Journal of Physical Chemistry B, 112(47), 15151-15157. | en_ZA |
| dc.identifier.issn | 1520-6106 | en_ZA |
| dc.identifier.ris | TY - Journal Article AU - Naidoo, Kevin J AU - Gamieldien, M R AU - Chen, J Y-J AU - Widmalm, G AU - Maliniak, A AB - We investigate, using molecular dynamics (MD) computer simulations, the conformational behavior of α-, β-, and γ-cyclodextrins (CDs). Our analysis of a 30 ns trajectory of CD solution dynamics reveals the underlying conformational behaviours of the CDs that explain their relative flexibility. The distributions of the torsion angles related to the glycosidic linkages, P(ϕ,ψ) were calculated for the three CDs. Most noticeable is the limited range in ϕ torsion rotations compared with ψ rotations for all the CDs. This difference between the three CDs is amplified in the motion and dynamics of their glucose monomers when we monitor their orientational and librational positions relative to the macrocyclic mean plane. The relaxation times of the monomers to their equilibrium orientations follow the pattern γ-CD > α-CD > β-CD. The root-mean-square deviations of the motion of the monomer centers of mass from the mean macrocyclic planes exhibit the same trend. DA - 2008 DB - OpenUCT DP - University of Cape Town J1 - J. Phys. Chem. B. LK - https://open.uct.ac.za PB - University of Cape Town PY - 2008 SM - 1520-6106 T1 - Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins TI - Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins UR - http://hdl.handle.net/11427/21251 ER - | en_ZA |
| dc.identifier.uri | http://hdl.handle.net/11427/21251 | |
| dc.identifier.vancouvercitation | Naidoo KJ, Gamieldien MR, Chen JY, Widmalm G, Maliniak A. Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins. J. Phys. Chem. B.. 2008; http://hdl.handle.net/11427/21251. | en_ZA |
| dc.language | eng | en_ZA |
| dc.publisher | American Chemical Society | en_ZA |
| dc.publisher.institution | University of Cape Town | |
| dc.rights | Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) | * |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0/ | en_ZA |
| dc.source | J. Phys. Chem. B. | en_ZA |
| dc.source.uri | http://pubs.acs.org/journal/jpcbfk | |
| dc.title | Glucose Orientation and Dynamics in α-, β-, and γ-Cyclodextrins | en_ZA |
| dc.type | Journal Article | en_ZA |
| uct.type.filetype | Text | |
| uct.type.filetype | Image | |
| uct.type.publication | Research | en_ZA |
| uct.type.resource | Article | en_ZA |