Berlin 2018 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Data-driven Methods in Molecular Simulations of Soft-Matter Systems

CPP 22.3: Talk

Tuesday, March 13, 2018, 10:00–10:15, C 230

Multiscale approach to conformational sampling: solute insertion in a lipid membrane — •Roberto Menichetti, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Mainz, Germany

The accurate determination of the thermodynamic properties of soft matter by means of classical atomistic molecular dynamics simulations is often hampered by sampling issues. Coarse-grained models, which describe the system at a lower resolution, provide an efficient tool for addressing this problem. Indeed, coarse-graining smoothens the rough atomistic energy (and consequently free-energy) landscape, thus reducing some of the difficulties of an adequate conformational sampling. In this work, we present a multiscale method which aims at accelerating the exploration of the complex atomistic conformational space by leveraging the one generated by coarse-grained simulations, and apply it to the determination of the potential of mean force for the insertion of a small molecule in a lipid membrane environment. The method offers accurate results with a gain in computational time of roughly one order of magnitude with respect to conventional all-atom umbrella sampling simulations. We further show how the method can be efficiently employed in the framework of computational high-throughput drug screening.

R. Menichetti, K. Kremer and T. Bereau, Biochem. Biophys. Res. Commun. (in press), doi: https://doi.org/10.1016/j.bbrc.2017.08.095 (2017).