Pilot Projects The project supports academic and industrial research via a set of pilot projects focused on industrially oriented problems, that are sustained by E-CAM postdoctoral researchers supervised by scientists in the team. Download our industrial case studies WP 1 - Classical MD Binding Kinetics Food and Pharmaceutical Proteins Implementation of contact joint to resolve excluded volume constraints Implementation of neural network potentials for coarse-grained models WP 2 - Electronic Structure Calculations Calculations for Applications in Photovoltaic Devices Quantum Mechanical Parameterisation of Metal Ions in Proteins Electronic Structure Functionalities for Multi-Thread Workflows QMCPack Interfaces for Electronic Structure Computations WP 3 - Quantum Dynamics Quantum Computing Code Optimization for Exact and Linearized Quantum Dynamics WP 4 - Meso and Multi-Scale Modelling Polarizable Mesoscale Models Rheological Properties of New Composite Materials The GC-AdResS scheme Mesoscale Modelling of phoretic phenomena in binary fluids
