Dresden 2017 – wissenschaftliches Programm
CPP 16.3: Poster
Montag, 20. März 2017, 18:30–21:00, P1C
Sampling of chemical space via high-throughput molecular dynamics simulations — •Roberto Menichetti, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
The increasing request for new materials with tunable physical and chemical properties requires a rational optimization of molecular structures. An exhaustive characterization of all compounds is clearly unfeasible in practice, due to the overwhelming size of chemical space. Instead, we introduce a stochastic Monte Carlo importance sampling approach, in which thermodynamic properties are computed, at every step, by means of high-throughput molecular dynamics simulations. Though chemically heterogeneous, the resulting ensemble of molecules optimizes the target property of interest. In this work, we describe our methodology and apply it to the case of the free energy of insertion of a compound in a phospholipid membrane.