Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 22: Data-driven Methods in Molecular Simulations of Soft-Matter Systems
CPP 22.2: Vortrag
Dienstag, 13. März 2018, 09:45–10:00, C 230
A complete map between amphiphilic sequences and polymer transport through biological barriers: A massively parallel Rosenbluth study. — •Marco Werner1, Yachong Guo2, and Vladimir Baulin1 — 1Universitat Rovira i Virgili, Tarragona, Spain — 2National Laboratory of Solid State Microstructure, Department of Physics, Nanjing University, China
We investigate the relation between the monomer sequence of a polymer composed from hydrophilic and hydrophobic units and its diffusive transport through a lipid membrane. We employ the Rosenbluth method in order to generate random polymer conformations within a given mean fueld potential that represents a membrane or more complex morphologies. Thanks to the massively parallel generation of 1.5×107 independent conformations per sequence on graphics processing units (GPU), we obtain the free energy of the polymer with respect to a given reaction coordinate for all sequence combinations with a length N≤16 in reasonable time. For the prototypical example of the passive transport of polymers through lipid membranes, our results confirm earlier predictions that an overall balance of hydrophilic / hydrophobic units as well as sequences with short blocks lead to a minimal first escape time of the polymer through the membrane.