Katarzyna Maksimiak

 Kasia m

    Office: Roberts Building, UCL

Email:  This email address is being protected from spambots. You need JavaScript enabled to view it.



    PhD in Physical and Theoretical Chemistry, University of Gdansk, Poland

    MSc in Chemistry, University of Gdansk, Poland

    Postgraduate Certificate in Mathematics and Computer Sciences, University of Gdansk, Poland





Kasia graduated and received the PhD degree (in Physical and Theoretical Chemistry) from the Chemistry Department of the University of Gdansk, Poland. Her PhD project was concentrated on the development of physics-based functional forms of the side chain - side chain interaction potential for the UNRES united-residue force field for protein-structure prediction. She used large-scale umbrella-sampling molecular dynamics simulations and weighted-histogram analysis method (WHAM) to determine the respective potentials of mean force.


She is a researcher with strong computational skills in modeling, programming, scripting, with analytical skills in planning and designing projects by using statistics and data analysis software. She has an extensive postgraduate experience, having worked in the laboratories of Prof. Jooyoung Lee (Korea Institute for Advanced Studies, South Korea), Prof. Michael Feig (Michigan State University, USA), and Dr Willie Taylor (MRC National Institute for Medical Research, UK). She is fully conversant with all major computational tools and techniques required to conduct research mainly in the area of protein structure prediction, refinement and dynamics, protein/drug design, parameter optimization of potential energy function and protein-DNA interaction.


Kasia joined the CNIE to conduct computational  modelling research in conjunction with experimental projects: Mesoporous silica SBA-15 demonstrated opportunities to stabilise enzymes because of spatial and electrostatic confinement effects, similar to those in observed in GroEL/ES chaperonin complexes. In this work, we investigate the mechanism of enzyme adsorption on the realistic, curved silica mesopore surface by using molecular dynamics simulations (MD) with explicit solvent.



1. M. I. Sadowski, K. Maksimiak, W. R. Taylor, Direct correlation analysis improves fold recognition, Computational Biology and Chemistry, 35, 323-332, 2011
2. J.T. MacDonald, K. Maksimiak, M.I. Sadowski, W.R. Taylor; De novo backbone scaffolds for protein design, Proteins-Structure Function and Bioinformatics 78, 1311-1325, 2010
3. A.W. Stumpff-Kane, K. Maksimiak, M. Lee, M. Feig; Sampling of Near-Native Protein Conformations during Protein Structure Refinement Using a Coarse-Grained Model, Normal Modes and Molecular Dynamics Simulations. Proteins, 70, 1345-1356, 2008.
4. M. Makowski, A. Liwo, K. Maksimiak, J. Makowska, H.A. Scheraga; Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino acid side chains in water. II. Tests with simple spherical systems. J. Phys. Chem. B, 111, 2917-2924, 2007.
5. K. Maksimiak, C. Czaplewski, S. Rodziewicz-Motowidlo, A. Liwo, H.A. Scheraga; Molecular simulation study of the potentials of mean force of the interaction between models of charged as well as between charged and non-polar amino-acid side chains in water. J. Phys. Chem. B , 107, 13496-13504, 2003.