Modeling Molecularly Imprinted Nanoparticles with LNKD: A Resource Efficient Algorithm for Polymer Cross-Linking.

ABSTRACT: Chemical cross-linking has been widely used to modify the physical and chemical properties of materials. Molecularly imprinted polymers (MIPs) are a subclass of cross-linked polymers with designable binding sites that make them highly useful in a broad range of chemical and biological applications. Computational efforts to model, characterize, and design cross-linked polymers are limited in part due to challenges in obtaining their matrix-like and probabilistic structures experimentally. Computational prediction of polymer cross-linking is resource-intensive and underexplored. Here, we propose LNKD (Linking Nodes in KD-trees), a resource-efficient algorithm for predicting pairs of reactive atoms in pre-cross-linked 3D structures of monomers that applies not only to the modeling of MIPs, bu

SUBMITTER: Stevens E 

PROVIDER: S-EPMC12529769 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature