Adaptive resolution simulations of biomolecular systems

Area of Science:

• Computational Chemistry
• Biomolecular Simulations
• Soft Matter Physics

Background:

• Multiscale simulations are crucial for studying large biomolecular systems.
• Accurate representation of solvent effects is computationally demanding at the atomistic level.
• Existing coarse-grained models may not be directly compatible with atomistic force fields.

Purpose of the Study:

• To review and analyze recently developed hybrid atomistic-mesoscopic solvent models.
• To focus on the biomolecular applications of the adaptive resolution scheme (AdResS).
• To discuss strategies for coupling atomistic and coarse-grained solvent representations.

Main Methods:

• Analysis of the adaptive resolution scheme (AdResS) for solvent molecule resolution switching.
• Discussion of 1-to-1 molecular mapping for multiscale salt solution models.
• Examination of supramolecular mapping (4-to-1) using bundled atomistic water models and harmonic springs.
• Review of supramolecular coupling with polarizable coarse-grained water models and dipole moment alignment.

Main Results:

• Demonstration of effective coupling between atomistic and coarse-grained solvent models.
• Development of multiscale salt solution models using different mapping strategies.
• Successful integration of polarizable coarse-grained models with explicit charges.
• Validation of hybrid models for biomolecular simulations through illustrative examples.

Conclusions:

• Hybrid atomistic-mesoscopic solvent models, particularly AdResS, offer a powerful approach for multiscale biomolecular simulations.
• Various coupling strategies, including supramolecular mapping, enable seamless integration of different resolution levels.
• The reviewed models are readily applicable to diverse biomolecular simulation challenges.