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Visit of Professor Michele Cascella

from: Department of Chemistry of University of Oslo, Norway - 12/22/2014 - 12:00 - Room A51 - DCB
Despite quantum mechanics provides the most accurate framework to address molecular systems, biological macromoleculesare, to date, too complex to be studied within a pure quantum-mechanical approach. Atomistic molecular dynamics simulationswith parameterised potentials are broadly used in the community; at the same time, 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. In recent times, the development of coarse-grained 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 transfersystems and molecular transporters, will be used to highlight strengths and issues within the various models. I will end my talkgiving some insights on recent work on development of multi-scale modelling at the coarse-grained dimensionality.
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