A selection of case studies related to E-CAM’s pilot project activities focused on industrially oriented problems are published as short interviews with our postdoctoral researchers working on the related pilot projects.
The implementation of a hierarchical equilibration strategy for polymer melts, to help studying the rheological properties of new composite materials
Dr. Hideki Kobayashi, Max Planck Institut für Polymerforschung
The ability to accurately determine and predict properties of newly developed polymer materials is highly important to researchers and industry, but at the same time represents a significant theoretical and computational challenge. We have developed a novel multiscale simulation method based on the hierarchical equilibration strategy, which significantly decreases the equilibrium properties calculation time while satisfying the thermodynamic consistency. A number of E-CAM modules was developed and implemented in he ESPResSo++ software package.
The simulation of metal ions in protein-water systems using machine learning
Dr. Francesco Fracchia, Scuola Normale Superiore di Pisa
One quarter to one third of all proteins require metals to function but the description of metal ions in standard force fields is still quite primitive. In this case study and interview an E-CAM project to develop a suitable parameterisation using machine learning is described. The training scheme combines classical simulation with electronic structure calculations to produce a force field comprising standard classical force fields with additional terms for the metal ion-water and metal ion-protein interactions. The approach allows simulations to run as fast as standard molecular dynamics codes, and is suitable for efficient massive parallelism scale-up.
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