Change search
Link to record
Permanent link

Direct link
BETA
Publications (10 of 46) Show all publications
Chen, P., Terenzi, C., Furo, I., Berglund, L. & Wohlert, J. (2019). Heterogeneous dynamics in cellulose from molecular dynamics simulations. Paper presented at National Meeting of the American-Chemical-Society (ACS), MAR 31-APR 04, 2019, Orlando, FL. Abstracts of Papers of the American Chemical Society, 257
Open this publication in new window or tab >>Heterogeneous dynamics in cellulose from molecular dynamics simulations
Show others...
2019 (English)In: Abstracts of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 257Article in journal, Meeting abstract (Other academic) Published
Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2019
National Category
Paper, Pulp and Fiber Technology
Identifiers
urn:nbn:se:kth:diva-257590 (URN)000478860502701 ()
Conference
National Meeting of the American-Chemical-Society (ACS), MAR 31-APR 04, 2019, Orlando, FL
Note

QC 20190919

Available from: 2019-09-19 Created: 2019-09-19 Last updated: 2019-10-15Bibliographically approved
Martinez-Abad, A., Jimenez-Quero, A., Wohlert, J. & Vilaplana, F. (2019). Spruce hemicelluloses (galactoglucomannan and arabinoglucuronoxylan): Interplay with cellulose and lignin in softwoods. Paper presented at National Meeting of the American-Chemical-Society (ACS), MAR 31-APR 04, 2019, Orlando, FL. Abstracts of Papers of the American Chemical Society, 257
Open this publication in new window or tab >>Spruce hemicelluloses (galactoglucomannan and arabinoglucuronoxylan): Interplay with cellulose and lignin in softwoods
2019 (English)In: Abstracts of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 257Article in journal, Meeting abstract (Other academic) Published
Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2019
National Category
Paper, Pulp and Fiber Technology
Identifiers
urn:nbn:se:kth:diva-257600 (URN)000478860502445 ()
Conference
National Meeting of the American-Chemical-Society (ACS), MAR 31-APR 04, 2019, Orlando, FL
Note

QC 20190919

Available from: 2019-09-19 Created: 2019-09-19 Last updated: 2019-10-16Bibliographically approved
Chen, P., Terenzi, C., Furo, I., Berglund, L. & Wohlert, J. (2018). Hydration-Dependent Dynamical Modes in Xyloglucan from Molecular Dynamics Simulation of C-13 NMR Relaxation Times and Their Distributions. Biomacromolecules, 19(7), 2567-2579
Open this publication in new window or tab >>Hydration-Dependent Dynamical Modes in Xyloglucan from Molecular Dynamics Simulation of C-13 NMR Relaxation Times and Their Distributions
Show others...
2018 (English)In: Biomacromolecules, ISSN 1525-7797, E-ISSN 1526-4602, Vol. 19, no 7, p. 2567-2579Article in journal (Refereed) Published
Abstract [en]

Macromolecular dynamics in biological systems, which play a crucial role for biomolecular function and activity at ambient temperature, depend strongly on moisture content. Yet, a generally accepted quantitative model of hydration-dependent phenomena based on local relaxation and diffusive dynamics of both polymer and its adsorbed water is still missing. In this work, atomistic-scale spatial distributions of motional modes are calculated using molecular dynamics simulations of hydrated xyloglucan (XG). These are shown to reproduce experimental hydration-dependent C-13 NMR longitudinal relaxation times (T-1) at room temperature, and relevant features of their broad distributions, which are indicative of locally heterogeneous polymer reorientational dynamics. At low hydration, the self-diffusion behavior of water shows that water molecules are confined to particular locations in the randomly aggregated XG network while the average polymer segmental mobility remains low. Upon increasing water content, the hydration network becomes mobile and fully accessible for individual water molecules, and the motion of hydrated XG segments becomes faster. Yet, the polymer network retains a heterogeneous gel-like structure even at the highest level of hydration. We show that the observed distribution of relaxations times arises from the spatial heterogeneity of chain mobility that in turn is a result of heterogeneous distribution of water-chain and chain chain interactions. Our findings contribute to the picture of hydration-dependent dynamics in other macromolecules such as proteins, DNA, and synthetic polymers, and hold important implications for the mechanical properties of polysaccharide matrixes in plants and plant-based materials.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-232788 (URN)10.1021/acs.biomac.8b00191 (DOI)000438470800020 ()29688710 (PubMedID)2-s2.0-85046395682 (Scopus ID)
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation
Note

QC 20180803

Available from: 2018-08-03 Created: 2018-08-03 Last updated: 2018-08-03Bibliographically approved
Martinez-Abad, A., Quero, A. J., Berglund, J., Giummarella, N., Henriksson, G., Lindström, M., . . . Vilaplana, F. (2018). Influence of the molecular structure of wood hemicelluloses on the recalcitrance of lignocellulosic biomass. Paper presented at 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, MAR 18-22, 2018, New Orleans, LA. Abstract of Papers of the American Chemical Society, 255
Open this publication in new window or tab >>Influence of the molecular structure of wood hemicelluloses on the recalcitrance of lignocellulosic biomass
Show others...
2018 (English)In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 255Article in journal, Meeting abstract (Other academic) Published
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-240163 (URN)000435537702769 ()
Conference
255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, MAR 18-22, 2018, New Orleans, LA
Note

QC 20190111

Available from: 2019-01-11 Created: 2019-01-11 Last updated: 2019-01-11Bibliographically approved
Kishani, S., Wohlert, J., Vilaplana, F. & Wågberg, L. (2018). Solubility and adsorption of different xyloglucan fractions to model surfaces. Paper presented at 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, MAR 18-22, 2018, New Orleans, LA. Abstracts of Papers of the American Chemical Society, 255
Open this publication in new window or tab >>Solubility and adsorption of different xyloglucan fractions to model surfaces
2018 (English)In: Abstracts of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 255Article in journal, Meeting abstract (Other academic) Published
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-240161 (URN)000435537702811 ()
Conference
255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, MAR 18-22, 2018, New Orleans, LA
Note

QC 20190110

Available from: 2019-01-10 Created: 2019-01-10 Last updated: 2019-08-20Bibliographically approved
Svagan, A. J., Wågberg, L., Wohlert, J., Mullertz, A., Shalom, D. B. & Lobmann, K. (2017). Cellulose nanofiber - towards tailored release of small molecules. Paper presented at 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, APR 02-06, 2017, San Francisco, CA. Abstract of Papers of the American Chemical Society, 253
Open this publication in new window or tab >>Cellulose nanofiber - towards tailored release of small molecules
Show others...
2017 (English)In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 253Article in journal, Meeting abstract (Other academic) Published
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-243618 (URN)000430568503396 ()
Conference
253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, APR 02-06, 2017, San Francisco, CA
Note

QC 20190206

Available from: 2019-02-06 Created: 2019-02-06 Last updated: 2019-02-06Bibliographically approved
Larsson, T., Wohlert, J. & Bergenstråhle, M. (2017). Changes in the supra-molecular structure of cellulose I during TEMPO-oxidation. Bringing together NMR, MD, and XRD results. Paper presented at 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, APR 02-06, 2017, San Francisco, CA. Abstract of Papers of the American Chemical Society, 253
Open this publication in new window or tab >>Changes in the supra-molecular structure of cellulose I during TEMPO-oxidation. Bringing together NMR, MD, and XRD results
2017 (English)In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 253Article in journal, Meeting abstract (Other academic) Published
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-243609 (URN)000430568503282 ()
Conference
253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, APR 02-06, 2017, San Francisco, CA
Note

QC 20190208

Available from: 2019-02-08 Created: 2019-02-08 Last updated: 2019-02-08Bibliographically approved
Chen, P., Terenzi, C., Berglund, L. & Wohlert, J. (2017). Molecular dynamics simulation study of moisture effects on chain mobility in hemicellulose-based bio-nanocomposites as observed by 13C CP/MAS NMR relaxometry. Paper presented at 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, APR 02-06, 2017, San Francisco, CA. Abstract of Papers of the American Chemical Society, 253
Open this publication in new window or tab >>Molecular dynamics simulation study of moisture effects on chain mobility in hemicellulose-based bio-nanocomposites as observed by 13C CP/MAS NMR relaxometry
2017 (English)In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 253Article in journal, Meeting abstract (Other academic) Published
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-243598 (URN)000430568503025 ()
Conference
253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, APR 02-06, 2017, San Francisco, CA
Note

QC 20190206

Available from: 2019-02-06 Created: 2019-02-06 Last updated: 2019-02-06Bibliographically approved
Martinez-Abad, A., Berglund, J., Toriz, G., Gatenholm, P., Henriksson, G., Lindström, M., . . . Vilaplana, F. (2017). Regular Motifs in Xylan Modulate Molecular Flexibility and Interactions with Cellulose Surfaces. Plant Physiology, 175(4), 1579-1592
Open this publication in new window or tab >>Regular Motifs in Xylan Modulate Molecular Flexibility and Interactions with Cellulose Surfaces
Show others...
2017 (English)In: Plant Physiology, ISSN 0032-0889, E-ISSN 1532-2548, Vol. 175, no 4, p. 1579-1592Article in journal (Refereed) Published
Abstract [en]

Xylan is tightly associated with cellulose and lignin in secondary plant cell walls, contributing to its rigidity and structural integrity in vascular plants. However, the molecular features and the nanoscale forces that control the interactions among cellulose microfibrils, hemicelluloses, and lignin are still not well understood. Here, we combine comprehensive mass spectrometric glycan sequencing and molecular dynamics simulations to elucidate the substitution pattern in softwood xylans and to investigate the effect of distinct intramolecular motifs on xylan conformation and on the interaction with cellulose surfaces in Norway spruce (Picea abies). We confirm the presence of motifs with evenly spaced glycosyl decorations on the xylan backbone, together with minor motifs with consecutive glucuronation. These domains are differently enriched in xylan fractions extracted by alkali and subcritical water, which indicates their preferential positioning in the secondary plant cell wall ultrastructure. The flexibility of the 3-fold screw conformation of xylan in solution is enhanced by the presence of arabinofuranosyl decorations. Additionally, molecular dynamic simulations suggest that the glycosyl substitutions in xylan are not only sterically tolerated by the cellulose surfaces but that they increase the affinity for cellulose and favor the stabilization of the 2-fold screw conformation. This effect is more significant for the hydrophobic surface compared with the hydrophilic ones, which demonstrates the importance of nonpolar driving forces on the structural integrity of secondary plant cell walls. These novel molecular insights contribute to an improved understanding of the supramolecular architecture of plant secondary cell walls and have fundamental implications for overcoming lignocellulose recalcitrance and for the design of advanced wood-based materials.

Place, publisher, year, edition, pages
American Society of Plant Biologists, 2017
National Category
Plant Biotechnology
Identifiers
urn:nbn:se:kth:diva-220477 (URN)10.1104/pp.17.01184 (DOI)000417083900007 ()2-s2.0-85037747688 (Scopus ID)
Note

QC 20171222

Available from: 2017-12-22 Created: 2017-12-22 Last updated: 2019-01-07Bibliographically approved
Chen, P., Nishiyama, Y., Wohlert, J., Lu, A., Mazeau, K. & Ismail, A. E. (2017). Translational Entropy and Dispersion Energy Jointly Drive the Adsorption of Urea to Cellulose. Journal of Physical Chemistry B, 121(10), 2244-2251
Open this publication in new window or tab >>Translational Entropy and Dispersion Energy Jointly Drive the Adsorption of Urea to Cellulose
Show others...
2017 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 121, no 10, p. 2244-2251Article in journal (Refereed) Published
Abstract [en]

The adsorption of urea on cellulose at room temperature has been studied using adsorption isotherm experiments and molecular dynamics (MD) simulations. The immersion of cotton cellulose into bulk urea solutions with concentrations between 0.01 and 0.30 g/mL led to a decrease in urea concentration in all solutions, allowing the adsorption of urea on the cellulose surface to be measured quantitatively. MD simulations suggest that urea molecules form sorption layers on both hydrophobic and hydrophilic surfaces. Although electrostatic interactions accounted for the majority of the calculated interaction energy between urea and cellulose, dispersion interactions were revealed to be the key driving force for the accumulation of urea around cellulose. The preferred orientation of urea and water molecules in the first solvation shell varied depending on the nature of the cellulose surface, but urea molecules were systematically oriented parallel to the hydrophobic plane of cellulose. The translational entropies of urea and water molecules, calculated from the velocity spectrum of the trajectory, are lower near the cellulose surface than in bulk. As urea molecules adsorb on cellulose and expel surface water into the bulk, the increase in the translational entropy of the water compensated for the decrease in the entropy of urea, resulting in a total entropy gain of the solvent system. Therefore, the cellulose urea dispersion energy and the translational entropy gain of water are the main factors that drive the adsorption of urea on cellulose.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-205422 (URN)10.1021/acs.jpcb.6b11914 (DOI)000396969700004 ()28221796 (PubMedID)2-s2.0-85015375788 (Scopus ID)
Note

QC 20170522

Available from: 2017-05-22 Created: 2017-05-22 Last updated: 2017-11-10Bibliographically approved
Organisations
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0001-6732-2571

Search in DiVA

Show all publications