Yamila GarcÍa-MartÍnez Eyre

ElastoGraph: An Open-Source Algorithmic Framework for the Topological Assessment of Molecular Stiffness Applied to Polysaccharide Networks

The prediction of mechanical properties at the molecular scale relies on matrix-based approaches, such as the diagonalization of large Hessian matrices in elastic network models (ENMs) or molecular dynamics (MD) simulations. These methods exhibit O(N3) computational complexity and map molecular connectivity to macrosco...