biostudies-literatureUnknown7(8)Provenzano MAtomistic modeling has become an extensively used method for studying thermosetting polymers, particularly in the analysis and development of high-performance composite materials. Despite extensive research on the topic, a widely accepted, standardized, flexible, and open-source approach for simulating the cross-linking process from precursor molecules has yet to be established. This study proposes, tests, and validates a Molecular Dynamics (MD) protocol to simulate the cross-linking process of epoxy resins. We developed an in-house code based on Python and LAMMPS, enabling the generation of epoxy resin structures with high degrees of cross-linking. In our work, the epoxy network is dynamically formed within the MD simulations, modeling the chemical bonding process with constraints based oACS applied polymer materials4876-4884https://www.ebi.ac.uk/biostudies/studies/S-EPMC12039963biostudies-literatureAtomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol.PMC12039963Fasano MBellussi FMProvenzano MChavez Thielemann HfalseAtomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol.Atomistic modeling has become an extensively used method for studying thermosetting polymers, particularly in the analysis and development of high-performance composite materials. Despite extensive research on the topic, a widely accepted, standardized, flexible, and open-source approach for simulating the cross-linking process from precursor molecules has yet to be established. This study proposes, tests, and validates a Molecular Dynamics (MD) protocol to simulate the cross-linking process of epoxy resins. We developed an in-house code based on Python and LAMMPS, enabling the generation of epoxy resin structures with high degrees of cross-linking. In our work, the epoxy network is dynamically formed within the MD simulations, modeling the chemical bonding process with constraints based o2025-01-01T00:00:00Z2025 Apr2025-07-08T03:10:51.315Z2025-07-08T03:10:51.315ZS-EPMC120399634030965310.1021/acsapm.4c04208