Development of coarse-grained models for biological membranes and biomolecules. Extension of an existing coarse-grained membrane model to account for electrostatics and in particular charge fluctuations. The free energy of transfer of peptides and proteins across biological membranes is studied via Monte Carlo and Molecular Dynamics simulations;
Investigation of peptide-peptide and peptide-biomembrane interactions of deca-arginine and deca-lysine. SAXS measurements on peptide solutions of different ionic strength and salt type to observe the influence of electrostatic interactions and ion specific effects on the scattering profiles. Atomistic simulations are used to gain insight into the experimental findings while coarse-graining and theory are employed to reproduce and predict structure factors.
Small-angle X-ray Scattering (SAXS) measurements on peptide solutions;
Quartz Crystal Microbalance with Dissipation (QCM-D) measurements of peptide adsorption on deposited lipid bilayers;
Atomistic Molecular Dynamics simulations of peptide solutions and lipid bilayers with Lammps, Gromacs and OpenMM;
Metropolis Monte Carlo (MC) simulations with Faunus;
Advanced sampling techniques: Wang Landau Monte Carlo, Umbrella Sampling Molecular Dynamics.
Phone +46-46-222 82 41 E-mail giulio [dot] tesei [at] teokem [dot] lu [dot] se Fax +46-46-222 86 48