Theoretical Chemistry

Lund University

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Welcome to make your master/bachelor-project at Theoretical Chemistry 

Several experienced research group leaders can supervise your project, on master level or bachelor level You can click on the name of a supervisor in the list below, to get to each supervisor’s web-page where you can for example read a short comment about what the research group is working with, read a recent publication from that group and get the email address to each supervisor. You can contact supervisors directly via email to decide on a personalmeeting. 

Currently available degree Projects  

There are four available projects in Ryde research Group. Proton transfer within nitrogenase active site. Evaluation of different methods to calculated reduction potentials for heme proteins. Automated methods to determine hydrogen positions in neutron crystal structures. Improvement of drug-candidate binding affinities by quantum mechanical calculations. For further information, please contact Ulf Ryde.  

There are three available projects in Skepö research group, which are directed into: (i) Crowded intrinsically disordered protein solutions, (ii) Structure-function relationship of intrinsically disordered proteins, and (iii) Enhanced sampling and intrinsically disordered proteins . In the former projects atomistic and coarse-grained molecular dynamics and Monte Carlo simulations will be used together with experimental techniques such as scattering and circular dichroism, whereas the third project is focused on atomistic simulations solely. For further information, please contact Marie Skepö.

There are four available projects in Trulsson research Group. i) Rheology of weakly attractive suspensions (computer simulations), ii) Best packing protocols for amorphous samples, tapping or oscillations (computer simulations), iii) Suspensions rheology of particles with tiny anisotropy  (computer simulations), iv) Morphology of drying polymer blends (computer simulations together with Petter Persson).  For further information, please contact Martin Trulsson.

List of supervisors for research projects

Jan Forsman: classical density functional theory, simulations, colloidal dispersions, supercapacitors, many-body interactions

Erik Hedegård: Quantum mechanics, metalenzymes, biofuel, relativistic/multiconfigurational methods

Mikael Lund: computer modelling of (bio)molecules, electrolyte solutions and natural waters, ion-specific effects, scientific software development

Petter Persson

Ulf Ryde: metalloproteins, drug design, protein crystallography, combined quantum-mechanical and molecular mechanics calculations, free-energy perturbation

Maria Skepö: Intrinsically disordered proteins, Biomoelcular interactions, X-ray and neutron scattering, Atomistic and coarse-gained modellering, Solution properties and adsorption to surfaces,  Monte Carlo and molecular dynamics simulations

Martin Trulsson: Rheology, Dense suspensions, Jamming, Granular matter, Out-of-equilibrium modelling

Magnus Ullner

Valera Veryazov: Quantum chemistry, code development, solid state

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