Journal of Chemical Information and Modeling, Год журнала: 2025, Номер unknown

Опубликована: Март 17, 2025

Molecular dynamics simulations are invaluable tools that provide both a molecular understanding and means for the rational design of polymers. A key bottleneck in current polymer is lack comprehensive generalizable method streamlines preparation novel architectures chemistries. Here, we present PolyConstruct, computational framework leverages GROMACS biomolecular simulation package force field agnostic atomistic biocompatible stimuli-responsive PolyConstruct contains three workflows, PolyBuild, PolyTop, PolyConf, generating chemically accurate topology parameters from monomer structural coordinates complex We highlight utility robustness PolyConf with examples linear, branched, star, dendritic

Язык: Английский