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On Atomistic and Coarse-Grained Models for C60 Fullerene
Luca Monticelli1,2,3
1INSERM, UMR-S665, Paris, F-75015, France.
Journal of Chemical Theory and Computation
|November 25, 2015
Summary
This study validates atomistic and refines coarse-grained (CG) fullerene models. The new MARTINI CG model accurately simulates fullerene interactions in various environments, including solvents and lipid membranes.
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Limited validation exists for atomistic and coarse-grained (CG) models of fullerenes.
- Accurate molecular simulations are crucial for understanding fullerene behavior.
Purpose of the Study:
- To thoroughly validate existing all-atom fullerene models.
- To refine and validate the MARTINI coarse-grained (CG) fullerene model for diverse applications.
Main Methods:
- Parametrization and validation of all-atom fullerene models.
- Refinement of the MARTINI CG fullerene model using experimental free energies of transfer and atomistic potentials of mean force (PMF).
Main Results:
- The Girifalco all-atom model shows good performance in liquid states.
- The refined MARTINI CG model accurately predicts fullerene-solvent and fullerene-fullerene interactions.
- The CG model reproduces solid-state properties and fullerene behavior in lipid membranes.
Conclusions:
- The validated all-atom models and refined MARTINI CG model are suitable for large-scale simulations.
- The new MARTINI model enables accurate simulation of fullerene interactions with water, organic solvents, and lipid membranes.
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