Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 33: Poster Session III
CPP 33.5: Poster
Dienstag, 13. März 2018, 14:00–16:00, Poster C
Application of adaptive resolution simulations: free energy calculation in liquids and proteins — •Raffaele Fiorentini1, Aoife Fogarty1, Raffaello Potestio2, and Kurt Kremer1 — 1Max Planck Institute for Polymers, Mainz, Germany — 2Department of Physics of the University of Trento, Trento, Italy
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. 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 Simulation (AdResS) methodology, in which the simulation box is divided into atomistic and coarse-grained regions with solvent particles smoothly changing their resolution on-the-fly as they move between regions. In this talk I will discuss how the AdResS approach can be applied to the calculation of thermodynamical properties of biomolecules, and employ it for the first time in combination with Thermodynamic Integration to calculate free energies.
A further multiscale simulation method is the dual resolution approach in which the biomolecule has a dual fixed resolution: atomistic and Coarse Grained part. In this case, the dual-resolution model is employed to compute the protein's free energy landscape.