Regensburg 2019 – wissenschaftliches Programm
CPP 25.34: Poster
Dienstag, 2. April 2019, 14:00–16:00, Poster B1
Quantifying the reduction of chemical compound space due to coarse-graining — •Kiran Kanekal, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Mainz, Germany
Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. In addition to reducing computational expense, use of a chemically transferable coarse-grained model enables different molecular fragments to map to the same bead type. This further increases sampling efficiency, effectively reducing the size of chemical compound space. For example, we previously showed that over 400,000 molecules could be mapped to 119 Martini representations, demonstrating a drastic reduction of chemical compound space. Here, we demonstrate that the Martini model is not optimal for chemical transferability, and we propose new criteria for the rational design of coarse-grained models that allows for the optimization of their chemical transferability. We validate this hypothesis by parameterizing three Martini-like force fields, in which the number of bead types ranges from five to sixteen for the different force fields. We demonstrate that a level of performance and accuracy comparable to Martini can be obtained by using a force field with fewer bead types, thus making this force field more efficient at reducing the chemical compound space. Furthermore, constructing this force field with chemical transferability as a foundation allows us to know a priori the most likely chemistries that correspond to a specific bead type.