Projekte

Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR NOE, and DRS

Autor(en)
Esther Heid, Philipp Honegger, Daniel Braun, Andras Szabadi, Toda Stankovic, Othmar Steinhauser, Christian Schroeder
Abstrakt

The bioprotective nature of monosaccharides and disaccharides is often attributed to their ability to slow down the dynamics of adjacent water molecules. Indeed, solvation dynamics close to sugars is indisputably retarded compared to bulk water. However, further research is needed on the qualitative and quantitative differences between the water dynamics around different saccharides. Current studies on this topic disagree on whether the disaccharide trehalose retards water to a larger extent than other isomers, Based on molecular dynamics simulation of the time dependent Stokes shift of a chromophore close to the saccharides trehalose, sucrose, maltose, and glucose, this study reports a slightly stronger retardation of trehalose compared to other sugars at room temperature and below. Calculation and analysis of the intermolecular nuclear Overhauser effect, nuclear quadrupole relaxation, dielectric relaxation spectroscopy, and first shell residence times at room temperature yield further insights into the hydration dynamics of different sugars and confirm that trehalose slows down water dynamics to a slightly larger extent than other sugars. Since the calculated observables span a wide range of timescales relevant to intermolecular nuclear motion, and correspond to different kinds of motions, this study allows for a comprehensive view on sugar hydration dynamics. (C) 2019 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.orga/licenses/by/4.0).

Organisation(en)
Institut für Computergestützte Biologische Chemie
Externe Organisation(en)
Max F. Perutz Laboratories GmbH (MFPL), Universität Wien
Journal
Journal of Chemical Physics
Band
150
Anzahl der Seiten
8
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.5095058
Publikationsdatum
05-2019
Peer-reviewed
Ja
ÖFOS 2012
Chemische Physik, Computersimulation
Schlagwörter
Link zum Portal
https://ucris.univie.ac.at/portal/de/publications/computational-spectroscopy-of-trehalose-sucrose-maltose-and-glucose-a-comprehensive-study-of-tdss-nqr-noe-and-drs(0474143a-89bc-473b-9dcf-433b007ad511).html

Publikationen

Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR NOE, and DRS

Autor(en)
Esther Heid, Philipp Honegger, Daniel Braun, Andras Szabadi, Toda Stankovic, Othmar Steinhauser, Christian Schroeder
Abstrakt

The bioprotective nature of monosaccharides and disaccharides is often attributed to their ability to slow down the dynamics of adjacent water molecules. Indeed, solvation dynamics close to sugars is indisputably retarded compared to bulk water. However, further research is needed on the qualitative and quantitative differences between the water dynamics around different saccharides. Current studies on this topic disagree on whether the disaccharide trehalose retards water to a larger extent than other isomers, Based on molecular dynamics simulation of the time dependent Stokes shift of a chromophore close to the saccharides trehalose, sucrose, maltose, and glucose, this study reports a slightly stronger retardation of trehalose compared to other sugars at room temperature and below. Calculation and analysis of the intermolecular nuclear Overhauser effect, nuclear quadrupole relaxation, dielectric relaxation spectroscopy, and first shell residence times at room temperature yield further insights into the hydration dynamics of different sugars and confirm that trehalose slows down water dynamics to a slightly larger extent than other sugars. Since the calculated observables span a wide range of timescales relevant to intermolecular nuclear motion, and correspond to different kinds of motions, this study allows for a comprehensive view on sugar hydration dynamics. (C) 2019 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.orga/licenses/by/4.0).

Organisation(en)
Institut für Computergestützte Biologische Chemie
Externe Organisation(en)
Max F. Perutz Laboratories GmbH (MFPL), Universität Wien
Journal
Journal of Chemical Physics
Band
150
Anzahl der Seiten
8
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.5095058
Publikationsdatum
05-2019
Peer-reviewed
Ja
ÖFOS 2012
Chemische Physik, Computersimulation
Schlagwörter
Link zum Portal
https://ucris.univie.ac.at/portal/de/publications/computational-spectroscopy-of-trehalose-sucrose-maltose-and-glucose-a-comprehensive-study-of-tdss-nqr-noe-and-drs(0474143a-89bc-473b-9dcf-433b007ad511).html

Vortraege

Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR NOE, and DRS

Autor(en)
Esther Heid, Philipp Honegger, Daniel Braun, Andras Szabadi, Toda Stankovic, Othmar Steinhauser, Christian Schroeder
Abstrakt

The bioprotective nature of monosaccharides and disaccharides is often attributed to their ability to slow down the dynamics of adjacent water molecules. Indeed, solvation dynamics close to sugars is indisputably retarded compared to bulk water. However, further research is needed on the qualitative and quantitative differences between the water dynamics around different saccharides. Current studies on this topic disagree on whether the disaccharide trehalose retards water to a larger extent than other isomers, Based on molecular dynamics simulation of the time dependent Stokes shift of a chromophore close to the saccharides trehalose, sucrose, maltose, and glucose, this study reports a slightly stronger retardation of trehalose compared to other sugars at room temperature and below. Calculation and analysis of the intermolecular nuclear Overhauser effect, nuclear quadrupole relaxation, dielectric relaxation spectroscopy, and first shell residence times at room temperature yield further insights into the hydration dynamics of different sugars and confirm that trehalose slows down water dynamics to a slightly larger extent than other sugars. Since the calculated observables span a wide range of timescales relevant to intermolecular nuclear motion, and correspond to different kinds of motions, this study allows for a comprehensive view on sugar hydration dynamics. (C) 2019 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.orga/licenses/by/4.0).

Organisation(en)
Institut für Computergestützte Biologische Chemie
Externe Organisation(en)
Max F. Perutz Laboratories GmbH (MFPL), Universität Wien
Journal
Journal of Chemical Physics
Band
150
Anzahl der Seiten
8
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.5095058
Publikationsdatum
05-2019
Peer-reviewed
Ja
ÖFOS 2012
Chemische Physik, Computersimulation
Schlagwörter
Link zum Portal
https://ucris.univie.ac.at/portal/de/publications/computational-spectroscopy-of-trehalose-sucrose-maltose-and-glucose-a-comprehensive-study-of-tdss-nqr-noe-and-drs(0474143a-89bc-473b-9dcf-433b007ad511).html