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Solid-state NMR methods for soft matter

Soft matter shares characteristics with both liquids and solids, and is thus challenging to study with conventional NMR. In this project we combine elements from high-resolution, solid-state, and diffusion NMR to develop new methods for investigating structure and dynamics in complex soft matter systems such as liquid crystals, polymers, biomembranes, stratum corneum, and peptide-lipid aggregates.

People: Runtian Qie, Leo Svenningsson, Simon Fridolf, Emma Sparr

Contact person: Daniel Topgaard

 

Publications

D. Bernin, E. Leventaki, and D. Topgaard. Solid–liquid phase transitions of triglycerides in griebenschmalz, smalec, and fedt studied using 13C solid-state NMR with dynamics-based spectral filtering. Appl. Magn. Reson., (in press).

D. Topgaard. Skin, soap, and spaghetti: investigations of co-existing solid and liquid phases in organic materials using solid-state NMR with dynamics-based spectral editing. Pure Appl. Chem., (in press).

M. Gunnarsson, S. Larsson, M. Malak, M. B. Ericson, D. Topgaard, and E. Sparr. Molecular mobility in keratin-rich materials monitored by nuclear magnetic resonance: A tool for the evaluation of structure-giving properties. Biomacromolecules 24, 2661-2673 (2023).

Q. D. Pham, B. Biatry, S. Gregoire, D. Topgaard, and E. Sparr. Solubility of foreign molecules in stratum corneum brick and mortar structure. Langmuir 39, 2347-2357 (2023).

S. Fridolf, Q. D. Pham, J. Pallbo, K. Bernfur, S. Linse, D. Topgaard, and E. Sparr. Ganglioside GM3 stimulates lipid-protein co-assembly in α-synuclein amyloid formation. Biophys. Chem. 293, (2023).

S. Fridolf, M. K. Hamid, L. Svenningsson, M. Skepö, E. Sparr, and D. Topgaard. Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C-H bond order parameters and effective correlation times in a POPC-GM3 bilayer. Phys. Chem. Chem. Phys. 24, 25588-25601 (2022).

A. Nowacka-Perrin, T. Steglich, D. Topgaard, and D. Bernin. In situ 13C solid-state polarization transfer NMR to follow starch transformations in food. Magn. Reson. Chem. 60, 671-677 (2022).

M. Gunnarsson, E. H. Mojumdar, D. Topgaard, and E. Sparr. Extraction of natural moisturizing factor from the stratum corneum and its implication on skin molecular mobility. J. Colloid Interface Sci. 604, 480-491 (2021).

Q. D. Pham, S. Gregoire, B. Biatry, G. Cassin, D. Topgaard, and E. Sparr. Skin hydration as a tool to control the distribution and molecular effects of intermediate polarity compounds in intact stratum corneum. J. Colloid Interface Sci. 603, 874-885 (2021).

N. König, W. Lutz, G. Carlström, T. Zinn, K. D. Knudsen, F. Rise, D. Topgaard, and R. Lund. Spherical micelles with non-spherical cores: effect of chain packing on the micellar shape. Macromolecules 53, 10686-10698 (2020).

L. Alves, B. Medronho, A. Filipe, A. Romano, M. G. Rasteiro, B. Lindman, D. Topgaard, I. Davidovich, and Y. Talmon. Revisiting the dissolution of cellulose in H3PO4(aq) through cryo-TEM, PTssNMR and DWS. Carbohydr. Polym. 252, 117122 (2021).

Q. D. Pham, G. Carlström, O. Lafon, E. Sparr, and D. Topgaard. Quantification of the amount of mobile components in intact stratum corneum with natural-abundance 13C solid-state NMR. Phys. Chem. Chem. Phys. 22, 6572-6583 (2020).

C. Galvagnion, D. Topgaard, K. Makasewicz, A. K. Buell, S. Linse, E. Sparr, and C. M. Dobson. Lipid dynamics and phase transition within α-synuclein amyloid fibrils. J. Phys. Chem. Lett. 10, 7872-7877 (2019).

D. Steer, S. S. W. Leung, H. Meiselman, D. Topgaard, and C. Leal. Structure of lung-mimetic multilamellar bodies with lipid compositions relevant in pneumonia. Langmuir 34, 7561-7574 (2018).

Q. D. Pham, E. H. Mojumdar, G. S. Gooris, J. A. Bouwstra, E. Sparr, and D. Topgaard. Solid and fluid segments within the same molecule of stratum corneum ceramide lipid. Q. Rev. Biophys. 51, e7 (2018).

M. Kang, M. Tujela, A. Centrone, D. Topgaard, and C. Leal. Nanostructured lipid-based films for substrate mediated applications in biotechnology. Adv. Funct. Mater 28, 1704356 (2018).

Q. D. Pham, D. Topgaard, and E. Sparr. Tracking solvents in the skin through atomically resolved measurements of molecular mobility in intact stratum corneum. Proc. Natl. Acad. Sci. USA 114, E112-E121 (2017).

V. Jagalski, R. Barker, D. Topgaard, T. G. Pomorski, B. Hamberger, and M. Cárdenas. Biophysical study of resin acid effects on phospholipid membrane structure and properties. Biochim. Biophys. Acta, Biomembr. 1858, 2827-2838 (2016).

T. M. Ferreira, R. Sood, R. Bärenwald, G. Carlström, D. Topgaard, K. Saalwächter, P. K. J. Kinnunen, and O. H. S. Ollila. Acyl chain disorder and azelaoyl orientation in lipid membranes containing oxidized lipids. Langmuir 32, 6524-6533 (2016).

L. Alves, B. Medronho, F. E. Antunes, D. Topgaard, and B. Lindman. Dissolution state of cellulose in aqueous systems. 2. Acidic solvents. Carbohydr. Polym. 105, 707-715 (2016).

Q. D. Pham, S. Björklund, J. Engblom, D. Topgaard, and E. Sparr. Chemical penetration enhancers in stratum corneum - Relation between molecular effects and barrier function. J. Controlled Release 232, 175-187 (2016).

R. Lin, G. Carlström, Q. D. Pham, M. Anderson, D. Topgaard, K. Edler, and V. Alfredsson. Kinetic influence of siliceous reactions on structure formation of mesoporous silica formed via the co-structure directing agent route. J. Phys. Chem. C 120, 3814-3821 (2016).

L. Alves, B. Medronho, F. E. Antunes, D. Topgaard, and B. Lindman. Dissolution state of cellulose in aqueous systems. 1. Alkaline solvents. Cellulose 23, 247-258 (2016).

Q. D. Pham, D. Topgaard, and E. Sparr. Cyclic and linear monoterpenes in phospholipid membranes: Phase behavior, bilayer structure, and molecular dynamics. Langmuir 31, 11067-11077 (2015).

T. M. Ferreira, O. H. S. Ollila, R. Pigliapochi, A. P. Dabkowska, and D. Topgaard. Model-free estimation of the effective correlation time for C-H bond reorientation in amphiphilic bilayers: 1H-13C solid-state NMR and MD simulations. J. Chem. Phys. 142, 044905 (2015).

S. Gustavsson, L. Alves, B. Lindman, and D. Topgaard. Polarization transfer solid-state NMR: a new method for studying cellulose dissolution. RSC Adv. 4, 31836-31839 (2014).

S. Björklund, J. M. Andersson, A. E. Nowacka, Q. D. Pham, D. Topgaard, and E. Sparr. Stratum corneum molecular mobility in the presence of natural moisturizers. Soft Matter 10, 4535-4546 (2014).

T. M. Ferreira, D. Topgaard, and O. H. S. Ollila. Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studied with 1H–13C solid-state NMR and molecular dynamics simulations. Langmuir 30, 461-469 (2014).

E. Hellstrand, A. Nowacka, D. Topgaard, S. Linse, and E. Sparr. Membrane lipid co-aggregation with α-synuclein fibrils. PLOS ONE 8, e77235 (2013).

S. Björklund, T. Ruzgas, A. Nowacka, I. Dahi, D. Topgaard, E. Sparr, and J. Engblom. Skin membrane electrical impedance properties under the influence of a varying water gradient. Biophys. J. 104, 2639-2650 (2013).

S. Björklund, A. Nowacka, J. A. Bouwstra, E. Sparr, and D. Topgaard. Characterization of stratum corneum molecular dynamics by natural-abundance 13C solid-state NMR. PLOS ONE 8, e61889 (2013).

A. Nowacka, N. A. Bongartz, O. H. S. Ollila, T. Nylander, and D. Topgaard. Signal intensities in 1H-13C CP and INEPT MAS NMR of liquid crystals. J. Magn. Reson. 230, 165-175 (2013).

T. M. Ferreira, F. Coreta-Gomes, O. H. S. Ollila, M. J. Moreno, W. L. C. Vaz, and D. Topgaard. Cholesterol and POPC segmental order parameters in lipid membranes: Solid state 1H-13C NMR and MD simulation studies. Phys. Chem. Chem. Phys. 15, 1976-1989 (2013).

A. Nowacka, S. Douezan, L. Wadsö, D. Topgaard, and E. Sparr. Small polar molecules like glycerol and urea can preserve the fluidity of lipid bilayers under dry conditions. Soft Matter 8, 1482-1491 (2012).

A. Nowacka, P. C. Mohr, J. Norrman, R. W. Martin, and D. Topgaard. Polarization transfer solid-state NMR for studying surfactant phase behavior. Langmuir 26, 16848-16856 (2010).

T. M. Ferreira, B. Medronho, R. W. Martin, and D. Topgaard. Segmental order parameters in a nonionic surfactant lamellar phase studied with 1H-13C solid-state NMR. Phys. Chem. Chem. Phys. 10, 6033-6038 (2008).

C. Leal, D. Sandström, P. Nevsten, and D. Topgaard. Local and translational dynamics in DNA-lipid assemblies monitored by solid-state and diffusion NMR. Biochim. Biophys. Acta, Biomembr. 1778, 214-228 (2008).

C. L. Silva, D. Topgaard, V. Kocherbitov, J. J. S. Sousa, A. A. C. Pais, and E. Sparr. Stratum corneum hydration: phase transformations and mobility in stratum corneum, extracted lipids and isolated corneocytes. Biochim. Biophys. Acta, Biomembr. 1768, 2647-2659 (2007).

C. Leal, D. Topgaard, R. W. Martin, and H. Wennerström. NMR studies of molecular mobility in a DNA-amphiphile complex. J. Phys. Chem. B 108, 15392-15397 (2004).