Dresden 2017 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 19: Posters - Computational Biophysics

BP 19.6: Poster

Dienstag, 21. März 2017, 14:00–16:00, P1A

Adaptive Resolution Simulations of Biomolecular Systems — •Raffaele Fiorentini, Aoife Fogarty, Raffaello Potestio, and Kurt Kremer — Max-Planck-Institut für Polymerforschung, Mainz, Germany

A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time-scales is beyond our reach with current computational resources. One approach to overcome this difficulty is the use of multiscale simulation techniques in which different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of biomolecules, functionally relevant parts of the system are modelled at as high a level of detail as necessary, while the remainder of the system is represented using less expensive models. Such a multiscale simulation can employ an adaptive resolution scheme, in which system components change their resolution on the fly during the simulation. Recently, the existing adaptive resolution (AdResS) methodology has been extended to biomolecular systems. We now demonstrate how the AdResS approach applies to the calculation of thermodynamical properties of such biomolecular systems.