Ontology highlight
ABSTRACT:
SUBMITTER: Dietrich FM
PROVIDER: S-EPMC10902841 | biostudies-literature | 2024 Feb
REPOSITORIES: biostudies-literature
Dietrich Florian M FM Advincula Xavier R XR Gobbo Gianpaolo G Bellucci Michael A MA Salvalaglio Matteo M
Journal of chemical theory and computation 20231025 4
The efficient calculation of nucleation collective variables (CVs) is one of the main limitations to the application of enhanced sampling methods to the investigation of nucleation processes in realistic environments. Here we discuss the development of a graph-based model for the approximation of nucleation CVs that enables orders-of-magnitude gains in computational efficiency in the on-the-fly evaluation of nucleation CVs. By performing simulations on a nucleating colloidal system mimicking a m ...[more]