Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein...

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Biophysics

Background:

• Accurate molecular simulations require robust force fields.
• Existing polarizable force fields can be computationally expensive.
• The POSSIM framework offers a balance between accuracy and efficiency.

Purpose of the Study:

• To extend the polarizable simulations with second-order interaction model (POSSIM) force field with parameters for small molecules.
• To enable accurate modeling of peptide and protein side-chain analogues.
• To improve the computational efficiency of polarizable force fields.

Main Methods:

• Fitting force field parameters to quantum mechanical and experimental data.
• Reproducing many-body energies, gas-phase dimerization energies, and geometries.
• Reproducing liquid-phase heats of vaporization and densities.

Main Results:

• Successfully extended the POSSIM force field with parameters for small molecules.
• Achieved accurate reproduction of various energetic and geometric properties.
• Demonstrated the framework's ability to combine accuracy with computational efficiency.

Conclusions:

• The extended POSSIM force field provides accurate and efficient parameters for simulating peptide and protein side-chain models.
• These parameters are valuable for both simulating the parameterized molecules and further developing protein force fields.
• The POSSIM framework represents a significant advancement in polarizable force field development.