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UCL Department of Chemical Engineering

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Katarzyna Maksimiak

Post-Doctoral Researcher

Research

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.

She joined to the Centre for Natural Inspired Engineering in March 2015. The main objective of her current work are (i) to understand the mechanisms behind the nano-confinement effects witnessed experimentally in biological and bio-inspired materials and (ii) to design bio-inspired catalysts and separation systems for chemical, pharmaceutical and medical applications. These goals will be achieved by carrying out molecular dynamics simulations with explicit solvent by examining the structure and behaviour between entrapped enzyme molecules ( more than one) and mesoporous silica. The knowledge of the interplay between the adsorbed proteins and mesoporous materials will allow us to assess whether the process is effected by kinetics or thermodynamics.

Research interests

•    Enzyme confinement
•    Protein/drug design
•    Protein structure prediction
•    Quantitative Structure Activity Relationships ( QSAR)
•    Protein-ligand docking
•    Protein-DNA interactions
•    Potential parameter optimization
•    Protein folding mechanisms: MD, MC simulations
•    Cluster analysis
•    Scoring functions

Education

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