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Andrea Catte

I am a computational chemist with a Physical Chemistry background. If you are wondering what I actually do for a living, here you can find a short description of my daily job routine. Initially, I  enjoy spending time in thinking about different biologically relevant macromolecular systems (soft condensed matter stuff) and how to generate more or less accurate molecular models of them using a desktop computer and popular molecular modeling softwares. Then, I perform all atom (AA) or coarse grained (CG) Molecular Dynamics (MD) simulations of these models using many processors of High Performance Computing clusters and widely used MD software packages.

Over the years, I have had the honor and the pleasure of working for and collaborating with extremely talented and prestigious scientists in the field of Biophysics. I have also benefited a lot from working in a multidisciplinary environment thanks to the collaboration with medical doctors, biologists, chemists, physicists and mathematicians. This has allowed me to appreciate and to integrate these different forms of contribution in my research activity.

In particular, I have modeled and simulated high density lipoprotein (HDL) particles in their nascent (discoidal) and mature (spheroidal) forms using both AA and CG MD simulations. I have also performed the homology modeling of the enzyme Lecithin Cholesteryl Acyl Transferase (LCAT), which remodels HDL particles leading to the formation of their spheroidal circulating form. I have actively contributed to the modeling and simulation of the assembly of HDL particles using apolipoprotein A-I (apoA-I) and apoA-I mimetic D4F peptides interacting with lipid bilayers and vesicles with different lipid compositions.

Recently, my research activity has broadly involved the use of AA and CG MD simulations of lipid bilayers without and with different Electron Paramagnetic Resonance (EPR) spin probes, oxygen and carbon dioxide gases, WALP-23 peptides, the antimicrobial peptide Crysophsin-3, and Rhodamine-B labeled lipids, and some DFT calculations of EPR spin probes.

More recently, I have worked on the molecular modeling and AA MD simulations of the voltage-gated potassium channel Kv4.3 inserted into a lipid membrane under applied voltage conditions. Moreover, I have also performed AA MD simulations of wild-type and mutated forms of the intracellular tetramerization domain of Kv4.3 complexed with its auxiliary subunits KChIP1.

If you want to know more about me, not only the scientific side of my life, you should read my blog …


Posted August 26, 2012 by andrecatte

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