Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic Descriptions

Area of Science:

• Computational chemistry
• Molecular dynamics simulations
• Multiscale modeling

Background:

• Molecular dynamics (MD) simulations are crucial for understanding molecular behavior.
• Coarse-graining reduces computational cost but sacrifices atomistic detail.
• Reverse mapping from coarse-grained to atomistic representations is challenging.

Purpose of the Study:

• To introduce a novel, generic reverse mapping approach.
• To leverage the adaptive resolution scheme (AdResS) for efficient atomistic reconstruction.
• To validate the method's accuracy across diverse molecular systems.

Main Methods:

• Utilizing the adaptive resolution scheme (AdResS) by treating the entire simulation box as a hybrid region.
• Implementing a time-dependent resolution change within the AdResS framework.
• Developing a single-parameter-controlled reverse mapping algorithm independent of specific force fields.

Main Results:

• Successfully performed reverse mapping for dodecane, polyethylene, and trimethylol melamine systems.
• Achieved varying degrees of coarse-graining (2-10 heavy atoms).
• Demonstrated excellent agreement between reconstructed atomistic properties and reference simulations.

Conclusions:

• The proposed AdResS-based reverse mapping method is effective and versatile.
• The approach accurately preserves conformational and dynamical properties.
• This technique offers a computationally efficient pathway to atomistic detail from coarse-grained models.