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Seminar

Multi-scale approaches to protein dynamics: from the Schroedinger equation to coarse grained modelling

Montag, 15. Dezember 2014 17:15 Uhr;

JGU Mainz, Physical Chemistry, SR 00 216/220

Sprecher: 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.

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