Seminar
Multi-scale approaches to protein dynamics: from the Schroedinger equation to coarse grained modelling
Monday, December 15, 2014 5:15 PM;
JGU Mainz, Physical Chemistry, SR 00 216/220
Speaker: Michele Cascella; University of Oslo
Despite quantum mechanics provides the most accurate framework to address molecular systems, biological macromolecules
are, to date, too complex to be studied within a pure quantum-mechanical approach. While molecular dynamics simulations are
broadly used in the community, major efforts continue to be spent in pushing the boundaries in both size and time limits as well
as in improvement of commonly-used force fields. Parallel to all-atom simulations, in recent times the development of coarsegrained
methods has flourished. Such techniques are able to describe biophysical features of macromolecular complexes through
the use of simplified model potentials. During my seminar, I will give an excursus of different techniques at the atomistic scale
that can be used to tackle molecular biological problems. Direct examples, comprising electron-transfer systems and molecular
transporters, will be used to highlight strengths and issues within the various models. I will end my talk giving some insights on
recent work on development of multi-scale modelling at the coarse-grained dimensionality.
Calendar
Contact
- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146zzjakEZz@fSuni-mainz.de