Polarizable empirical force field for alkanes based on the classical Drude oscillator model

Area of Science:

• Computational chemistry
• Molecular modeling

Background:

• Empirical force fields are essential for molecular simulations.
• Including electronic polarizability in force fields requires rigorous parameterization.
• Accurate parameters for alkanes are needed for biomolecular applications.

Purpose of the Study:

• To optimize parameters for a polarizable empirical force field for alkanes.
• To develop transferable parameters for CH3, CH2, and CH moieties.
• To enable accurate simulations of biomolecules including lipids.

Main Methods:

• Classical Drude oscillator model for electronic polarizability.
• Parameter optimization using quantum mechanical and experimental data for alkanes.
• Validation against dielectric constants and other properties of pure alkanes.

Main Results:

• Successfully optimized transferable parameters for alkane moieties.
• The polarizable force field accurately reproduces experimental and quantum mechanical data.
• The model correctly predicts the dielectric constant of pure alkanes.

Conclusions:

• The developed alkane force field is suitable for biomolecular simulations.
• Explicit treatment of electronic polarizability is vital for accurate hydrophobic solvation.
• This work provides a foundation for polarizable force fields for complex biomolecules.