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Theoretical Chemistry

Lund University

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Marie Skepö, Associate Professor and Head of the Division

Grant for Neutron Research awarded by NordForsk

Marie Skepö (PI), has in collaboration with Lise Arleth and Kresten Lindorff-Larsen at University of Copenhagen, and Jens Preben Morth at University of Oslo, been awarded 6.8 MNOK for studying the structure of membrane proteins under solution conditions. The aim is to understand how the lipid environment influences the activity of membrane proteins, using the active transporter MgtA as benchmark system, and to investigate the dynamic fluctuations between lipid and protein in solution, utilising neutron and X-ray scattering in combination with computer simulations.

Research projects

  • To reveal static and dynamic properties of intrinsically disordered proteins (IDPs) to provide a deeper understanding of the mechanism of action and the static as well as dynamic structure-function relationship.
  • Establish a quantitative link between polymer theory, computer simulations, and experiments, predominantly scattering, for IDPs.
  • Pushing the boundaries regarding analyzing scattering data with computer simulations.
  • Structural and thermodynamical properties of colloids with focus on anisotropic particles (clay).

Academic background

  • Member of Pedagogiska Akademin (excellent teaching practitioner) at Faculty of Science, Lund University, 2014
  • Associate Professor in Theoretical Chemistry, Lund University, 2014
  • Docent in Theoretical Chemistry, Lund University, 2014
  • Assistant Professor in Theoretical Chemistry, Lund University, 2010-2014. Financed by Vinnova and Faculty of Science
  • Researcher at Health and Society, Biofilm project, Malmö University, 2003-2008
  • PhD in Physical Chemistry, Lund University, 2002
  • University Diploma in Education for Upper Secondary School, Subjects Mathematics and Chemistry, Växjö University, 1998
  • Bachelor of Science, in Chemistry, Växjö University, 1997
  • University Certificate in Chemical Engineering, Växjö University, 1994

Publications

Please follow links to Google Scholar or Research Gate for full publication list.

Google Scholar

Research Gate

Some selected publications

2020

  • Nanoplatelet Interactions in the Presence of Multivalent Ions: The Effect of Overcharging and Stability. Maria Jansson, Domagoj Belic,Jan Forsman, Marie Skepö.Journal of Colloid and Interface Science. 2020. DOI:10.1016/j.jcis.2020.06.045
  • Physicochemical Characterisation of KEIF-The Intrinsically Disordered N-Terminal Region of Magnesium Transporter A. Stephanie Jephthah, Linda Månsson, Domagoj Belic, Jens Preben Morth, Marie Skepö. Biomolecules April 2020. DOI: 10.3390/biom10040623
  • Spontaneous formation of cushioned model membranes promoted by an intrinsically disordered protein. Yuri Gerelli, Amanda Eriksson Skog, Stephanie Jephthah, Rebecca Wellbourn, Alexei Klechikov, and Marie Skepö. Langmuir April 2020. DOI: 10.1021/acs.langmuir.0c00120
  • Adsorption of Fibrinogen on Silica Surfaces - The Effect of Attached Nanoparticles. K. Hyltegren, M. Hulander, M. Andersson, M. Skepö. Biomolecules 2020. DOI: 10.3390/biom10030413
  •  Integrating All-Atom and Coarse-Grained Simulations-Toward Understanding of IDPs at Surfaces. K. Hyltegren, M. Polimeni, M. Skepö, M. Lund. Journal of Chemical Theory and Computation 2020. DOI: 10.1021/acs.jctc.9b01041
  • Phosphorylation of a disordered peptide – structural effects and force field inconsistencies. E. Rieloff and M. Skepö. Journal of Chemical Theory and Computation 2020. DOI: 10.1021/acs.jctc.9b01190

2019

  • Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram? M. Jansson and M. Skepö. International Journal of Molecular Science 2019. DOI: 10.3390/ijms20246217
  • Intercalation of cationic peptides within Laponite layered clay minerals in aqueous suspensions: The effect of stoichiometry and charge distance matching. Journal of Colloid and Interface Science 2019. M. Jansson, S. Lenton, T. Pliveic, M. Skepö. DOI: 10.1016/j.jcis.2019.09.055
  • Evaluating Models of Varying Complexity of Crowded Intrinsically Disordered Protein Solutions Against SAXS. Journal of Chemical Theory and Computation 2019. Eric Fagerberg, Samuel Lenton, and Marie Skepö. DOI: 10.1021/acs.jctc.9b00723
  • Dynamical Oligomerisation of Histidine Rich Intrinsically Disordered Proteins Is Regulated through Zinc-Histidine Interactions. Biomolecules, 2019. C. Cragnell, L. Staby, S. Lenton, B. B. Kragelund, M Skepö. DOI:10.3390/biom9050168
  • Temperature dependence of IDPs in simulations: What are we missing? Journal of Chemical Theory and Computation, 2019. S. Jephthah, L. Staby, B. B. Kragelund, M. Skepö. DOI: 10.1021/acs.jctc.8b01281
  • Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins. Journal of Molecular Biology, 2019 (in press). E. Rieloff, M. Tully, M. Skepö. DOI: 10.1016/j.jmb.2018.11.027

2018

  • On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations. JMB 2018. J. Henriques, L. Arleth, K. Lindorff-Larsen, M. Skepö. DOI:10.1016/j.jmb.2018.03.002
  • Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions. JMB 2018. C. Cragnell. E. Rieloff, M. Skepö. DOI: 10.1016/j.jmb.2018.03.006
  • An overview of the transport of liquid molecules through structured polymer films, barriers and composites - Experiments correlated to structure-based simulation. Adv. Colloid Interface Sci. 2018. S. Gårdebjer, M. Larsson, T. Gebäck, M. Skepö, A. Larsson. DOI: 10.1016/j.cis.2018.05.004.

2017

  • The Effect of the Relative Permittivity on the Tactoid Formation in Nanoplatelet Systems. A Combined Computer Simulation, SAXS, and Osmotic Pressure Study. Journal of Colloid and Interface Science 2017. M. Jansson, A. Thuresson, T. Plivelic, J. Forsman, M. Skepö DOI: 10.1016/j.jcis.2017.11.051
  • Temperature Response of Charged Colloidal Particles by Mixing Counterions Utilizing Ca 2+ /Na + Montmorillonite as Model System. A. Thuresson, M. Jansson, T. Plivelic, M. Skepö. Journal of Physical Chemistry C 2017.
  • Flocculated Laponite-PEG/PEO Dispersions with Multivalent Salt: a SAXS, Cryo-TEM, and Computer Simulation Study. A. Thuresson, M. Segad, T. Plivelic, M. Skepö. Journal of Physical Chemistry C 2017.
  • Adsorption of polyelectrolyte-like proteins to silica surfaces and the impact of pH on the response to ionic strength. A Monte Carlo simulation and ellipsometry study. K. Hyltegren, and M. Skepö. Journal of Colloid and Interface Science 2017.
  • Self-association of a highly charged arginine-rich cell-penetrating peptide. PNAS 2017. Volume 114. G. Tesei, M. Vazdar, M. Ringkjøbing Jensen, C. Cragnell, P. E. Masond, J. Heydae, M. Skepö, P. Jungwirthd,, and M. Lund, DOI: 10.1073/pnas.1712078114
  • Structural Characterization of Bubbles Formed in DNA Melting. A Monte Carlo Simulation Study. E. Rieloff, S. Nunes, A. A. C. C. Pais, M. Skepö. ACS Omega 2017. Volume 2. DOI: 10.1021/acsomega.7b00323
  • Structural characterization of Histatin 5-Spermidine conjugates: A combined experimental and theoretical study. S. Jephthah, J. Henriques, C. Cragnell, S. Puri, M. Edgerton, M. Skepö. Journal of Chemical Information and Modelling 2017. Volume 57. DOI: 10.1021/acs.jcim.7b00150.
  • Bovine β-casein has a polydisperse distribution of equilibrium micelles. C. Cragnell J. Choi, M. Segad, S. Lee, L. Nilsson, M. Skepö. Food Hydrocolloids 2017. Volume 70, pages 65-68.

2016

  • Coarse-grained modelling of the intrinsically disordered protein Histatin 5 in solution. Monte Carlo simulations in combination with SAXS. C. Cragnell, D. Durand, B. Cabane and M. Skepö. Proteins 2016. Volume 23. DOI:10.1002/prot.25025.
  • Adsorption of the intrinsically disordered saliva protein histatin 5 to silica surfaces. A Monte Carlo simulation and ellipsometry study. K. Hyltegren, T. Nylander, M. Lund and M. Skepö. Journal of Colloid and Interface Science 2016. Volume 467, pages 280-290. DOI:10.1016/j.jcis.2016.01.025. Available online.
  • In silico physicochemical characterization and comparison of two intrinsically disordered phosphoproteins: β-casein and acidic PRP-1. J. Henriques, S. Jephthah, M. Skepö. Food Hydrocolloids 2016. Volume 56, pages 360-371. DOI:10.1016/j.foodhyd.2015.12.038. Available online.
  • Flocculated Laponite-PEG/PEO dispersions with monovalent salt, a SAXS and simulation study. A Thuresson, M Segad, M Turesson, M Skepö. Journal of Colloid and Interface Science 2016. Volume 466, pages 330-342. DOI:10.1016/j.jcis.2015.12.033. Available online.
  • Aggregation behavior of aqueous cellulose nanocrystals: the effect of inorganic salts. T. Phan-Xuan, A. Thuresson, M. Skepö, A. Labrador, R. Bordes, and A. Matic. Cellulose 2016. DOI: 10.1007/s 10570-016-1080-1
  • Molecular Dynamics Simulations of Intrinsically Disordered Proteins: On the Accuracy of the TIP4P-D Water Model and the Representativeness of Protein Disorder Models. J Henriques, and M Skepö. Journal of Chemical Theory and Computation 2016 DOI: 10.1021/acs.jctc.6b00429.
  • A simple and versatile implicit solvent model for Polyethylene Glycol in aqueous solution at room temperature. F Xie, M Jansson, M Turesson, M Skepö, J Forsman. Polymer 2016. Volume 84, pages 132-137. DOI:10.1016/j.polymer.2015.10.056. Available online.

2015

  • Molecular dynamics simulations of intrinsically disordered proteins: force field evaluation and comparison with experiment. J Henriques, C Cragnell, M Skepö. Journal of Chemical Theory and Computation 2015. Volume 11, pages 3420-3431. DOI: 10.1021/ct501178z.
  • Equation of state of PEG/PEO in good solvent.  Comparison between a one-parameter EOS and experiments. J Li, M Turesson, C Anderberg Haglund, B Cabane, M Skepö. Polymer 2015. Volume 80, pages 205-213. DOI: 10.1016/j.polymer.2015.10.056. Available online.
  • Confined polyelectrolytes: the complex behaviour of a simple system. S. C. C. Nunes, M. Skepö, and A. A. C. C. Pais. Journal of Computational Chemistry 2015. Volume 36, pages 1579-1586. DOI 10.1002/jcc.23969.
  • A coarse-grained model for flexible (phospho)proteins: Adsorption and bulk properties. J. Henriques and M. Skepö. Food Hydrocolloids 2015. Volume 43, pages 473-480. DOI: 10.1016/j.jfoodeng.2014.01.021

2014

  • Adsorption of β-casein to Hydrophilic Silica Surfaces – Effect of pH and electrolyte. O. Svensson, A. Kurut, M. Skepö. Food Hydrocolloids 2014. Volume 36, pages 332-338. DOI: 10.1016/j.foodhyd.2013.09.006.
  • Underlying mechanisms behind adhesion of fermented milk to packaging surfaces. C. Cragnell, K. Hansson, T. Andersson, B. Jönsson, M. Skepö. Journal of Food Engineering, 2014. Volume 130, pages 52-59. DOI: 10.1016/j.jfoodeng.2014.01.021
  • Effect of patchwise slip distribution on fluid flow. M. Pihl, B. Jönsson, M. Skepö. Microfluidics and Nanofluidics 2014. Volume 17, pages 341-347. DOI: 10.1007/s 10404-013-1300-z

2013

  • Role of Histidine for Charge Regulation of Unstructured Peptides at Interfaces and in Bulk. A. Kurut, J. Henriques, J. Forsman, M. Skepö, M. Lund. Proteins, 2013. Volume 82, pages 657-667. DOI: 10.1002/prot.24445
  • Biofilm formation by Staphylococcus epidermidis on peritoneal dialysis catheters and the effects of extracellular products from Pseudomonas aeruginosa. M. Pihl, A. Arvidsson, M. Skepö, M. Nilsson, M. Givskov, T. Tolker-Nielsen, G. Svensäter, J.R. Davies. FEMS Phatogenes and Disease, 2013. Volume 67, pages 192-198. DOI: 10.1111/2049-632X.12035

2012

  • Adsorption of unstructured protein β-Casein to hydrophobic and Charged Surfaces. CHJ. Evers, T. Andersson, M. Lund, M. Skepö. Langmuir, 2012. Volume 28, pages 11852-11858. DOI: 10.1021/la300892p. Citations: X
  • Adhesion of Fermented Dairy Products to Packaging Materials. Effect of Material Functionality, Storage Time, and Fat Content of the Product. An Empirical Study. K. Hansson, T. Andersson, M. Skepö. Journal of Food Engineering, 2012. Volume 111, pages 318-325. DOI: 10.1016/j.jfoodeng.2012.02.017

2011

  • Effects of saliva or serum coating on adherence of Streptococcus oralis strains to titanium. M. Dorkhan, LE de Paz Chávez, M. Skepö, G. Svensäter, JR. Davies. Microbiology, 2011. Volume 158, pages 390-397. DOI: 10.1099/mic.0.054536-0

2008

  • Model Simulations of the Adsorption of Statherin to Solid Surfaces. Effects of Surface Charge and Hydrophobicity. M. Skepö. J. Chem. Phys., 2008. Volume 129, article number 185101. DOI: 10.1063/1.3002317

2007

  • Adsorption of the Flexible Salivary Proteins Statherin and PRP-1 to Negatively Charged Surfaces. A Monte Carlo Simulation and Ellipsometric Study. M. Skepö, L. Lindh, and T. Arnebrant. Z. Phys. Chem., 2007. Volume 221, pages 21-46. DOI: 10.1524/zpch.2007.221.1.21.

2006

  • Monte Carlo Simulations of the Hydrophobic Effect in Electrolyte Solutions. M. Jönsson, M. Skepö, and P. Linse. J. Phys. Chem. B., 2006. Volume 110, pages 8782-8788. DOI: 10.1021/jp0604241
  • Coarse-Grained Modelling of Proline Rich Protein 1 (PRP-1) in Bulk Solution and Adsorbed to a Negatively Charged Surface. M. Skepö, P. Linse, and T. Arnebrant. J. Phys. Chem. B., 2006. Volume 110, pages 12141-12148. DOI: 10.1021/jp056033o.
Page Manager:

Phone
+46-46-222 33 66
E-mail
marie [dot] skepo [at] teokem [dot] lu [dot] se


LINXS

Co-director
Lund Institute of advanced Neutron and X-ray Science LINXS

LINXS

NordForsk Collaboration

Research group (now and then)

  • Joel Markgren (PhD-student)
  • Linda Månsson (postdoc)
  • Mona Koder Hamid (PhD student)
  • Amanda Eriksson Skog (PhD student)
  • Samuel Lenton (postdoc)
  • Sandeep Chakane (postdoc)
  • Eric Fagerberg (PhD-student)
  • Maria Jansson (Lic. PhD-student)
  • Stephanie Jephthah (Lic. PhD-student)
  • Ellen Rieloff (Lic. PhD-student)
  • Kristin Hyltegren (PhD)
  • Carolina Cragnell (Lic.)
  • Axel Thuresson (PhD)
  • Joao Henrigues (PhD)
  • Joaquim Li (postdoc)
  • Olof Svensson (postdoc)
  • Maria Pihl (postdoc)