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Estimation of free energies of binding and changes in conformation by molecular simulations. 4490 project, 2009

The free energy of binding of two molecules is defined as the free energy difference between these molecules in the bound and the free, unbound state. This quantity can be determined experimentally through the measurement of binding constants using for instance BIAcore or microcalorimetry techniques. In simulations several schemes that involve statistical mechanics and reaction paths have been devised in order to compute free energy differences.

Molecular simulations of the disintegration of charged droplets in the presence of macromolecules. 4490 project, 2009

Highly charged liquid droplets that contain solvent and excess of ions of the same sign are ubiquitous in aerosol and atmospheric chemistry, electrospray methods, as well as in technologies such as inkjet-printing and air-purification processes. In analytical chemistry techniques, electrospray methods are coupled to mass spectrometry (ESMS). Electrospray mass spectrometry is often used for the detection of macromolecules such as polypeptides or proteins in solution.

Fourth-year research projects


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