PolyConstruct: Adapting Biomolecular Simulation Pipelines for Polymers with PolyBuild, PolyConf, and PolyTop DOI
Rangika Munaweera, Ada Quinn,

Luna Morrow

et al.

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: March 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

Language: Английский

PolyConstruct: Adapting Biomolecular Simulation Pipelines for Polymers with PolyBuild, PolyConf, and PolyTop DOI
Rangika Munaweera, Ada Quinn,

Luna Morrow

et al.

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: March 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

Language: Английский

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