ERC Starting Grant · 2017
VAriable ResolutIon Algorithms for macroMOLecular Simulation
The aim of my proposal is to develop a novel in silico approach for the study of large molecular assemblies and their dynamics over unprecedented size and time scales, thus bridging the existing gap between computational cost and chemical accuracy. This will be achieved through a non-uniform resolution modelling strategy that learns from the system itself which parts of it can be simplified and up to which degree. In contrast to current multi-scale methods, the representation of a macromolecule is not fixed or piece-wise uniform, rather varies smoothly through the structure, optimizing the balance between detail and efficiency. The proposed algorithmic, transferable, and unsupervised…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.