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Hierarchical Multiscale Modeling of Macromolecules and their Assemblies
P Ortoleva1, A Singharoy, S Pankavich
1Center for Cell and Virus Theory, Department of Chemistry, Indiana University, Bloomington, IN 47405.
Soft Matter
|May 15, 2013
Summary
This study introduces a new self-consistent multiscale method for simulating soft materials, enabling long-time simulations of complex dynamics like structural transitions and self-assembly with atomic detail. This approach overcomes limitations of previous methods for extreme structural changes.
Area of Science:
- Computational physics and chemistry
- Soft matter physics
- Materials science
Background:
- Soft materials exhibit complex dynamics due to simultaneous deformation and atomic-scale vibrations.
- Traditional molecular dynamics simulations are often impractical for these systems.
- Existing multiscale methods fail with extreme structural changes or loss of atomic connectivity.
Purpose of the Study:
- To develop a robust multiscale simulation approach for soft materials.
- To enable long-time simulations of dynamical phenomena like structural transitions and self-assembly.
- To provide a calibration-free simulation method for soft matter.
Main Methods:
- Developed a self-consistent approach where order parameters (OPs) and a reference structure co-evolve.
- Derived Langevin equations for coupled OP-configurational dynamics from the Liouville equation.
- Utilized multiscale techniques and an all-atom methodology with an interatomic force field.
Main Results:
- Established a set of equations for the coupled stochastic dynamics of OPs and subsystem centers of mass.
- Enabled long-time simulation of soft matter dynamics, including structural transitions and self-assembly.
- The method is based on all-atom principles, allowing for calibration-free simulations.
Conclusions:
- The presented self-consistent multiscale approach effectively simulates dynamical soft-matter phenomena.
- This method overcomes limitations of prior simulation techniques for extreme structural changes.
- It offers a powerful tool for studying complex soft materials, including macromolecular assemblies.
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