NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution

Area of Science:

• Computational chemistry
• Materials science
• Nanotechnology

Background:

• Functionalized metal nanoparticles (NPs) are crucial in biotechnology, materials science, and energy conversion.
• Molecular simulations are vital for studying NP structure, dynamics, and interactions.
• Previous work introduced NanoModeler for atomistic simulations of gold NPs.

Purpose of the Study:

• Introduce NanoModeler CG, a new version of NanoModeler for coarse-grained (CG) simulations.
• Extend NP modeling capabilities to CG resolution for broader applicability.
• Provide a standardized computational approach for functionalized nanosystems.

Main Methods:

• Developed NanoModeler CG for building and parametrizing monolayer-protected metal NPs at CG resolution.
• Extended methodology to support eight core shapes and various monolayer morphologies.
• Ensured compatibility with Martini force field, with extensibility to other parameters.

Main Results:

• Successfully modeled NPs composed of up to 800,000 beads.
• Reproduced experimental structural features of alkylthiolated NPs.
• Rationalized the phase transition of PEGylated anionic NPs (brush-to-mushroom).

Conclusions:

• NanoModeler CG automates the construction and parametrization of functionalized NPs for CG simulations.
• The tool facilitates computational modeling of complex nanosized systems.
• This advancement supports research in materials science, biotechnology, and energy conversion.