Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data.

Area of Science:

• Computational chemistry
• Molecular modeling
• Thermodynamics

Background:

• Developing accurate coarse-grained models is crucial for simulating large molecular systems.
• Phenyl-based molecules, like amino acid side chains, are important in biological and materials science.
• Existing coarse-grained potentials often require extensive atomistic simulation data for parametrization.

Purpose of the Study:

• To develop and validate a coarse-grained intermolecular potential for phenyl-based molecules.
• To demonstrate the model's ability to reproduce experimental thermodynamic data.
• To assess the agreement between the coarse-grained model and atomistic simulations.

Main Methods:

• Parametrization of Lennard-Jones functional forms for intermolecular potentials.
• Fitting to experimental thermodynamic data, including surface tension, density, and partitioning.
• Validation against atomistic simulations for structural and thermodynamic properties.

Main Results:

• Successfully developed a coarse-grained intermolecular potential for various phenyl-based molecules.
• The model accurately reproduces experimental thermodynamic data used for parametrization.
• The coarse-grained model shows high agreement with atomistic simulations in structure and thermodynamics.

Conclusions:

• The developed coarse-grained potential offers an efficient and accurate method for simulating phenyl-based systems.
• This approach provides a reliable alternative for modeling complex molecules without relying on atomistic simulation data for parametrization.
• The model is applicable to diverse phenyl-based molecules, including phenylalanine and tyrosine analogues.