The (implicit) force is with you: an application of the implicit function theorem for automatic protein force fields reparametrization
Satya Tamby, Arditë Bujupaj, Gabriele Orlando
The paper applies the implicit function theorem to reparameterize molecular force fields for specific protein classes, improving simulation accuracy for amyloid fibrils.
bioRxiv · Oct 16, 2026 · PreprintBioinformatics