Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator

Area of Science:

• Computational chemistry
• Molecular modeling
• Force field development

Background:

• Accurate molecular modeling is essential for computer-aided drug design (CADD).
• Simulating halogenated molecules requires high-quality force fields.
• Existing models often lack accuracy for halogen interactions.

Purpose of the Study:

• To extend a polarizable force field using the Drude oscillator model for halogenated aliphatic and aromatic systems.
• To improve the accuracy of molecular simulations for compounds containing F, Cl, Br, and I.
• To enhance the simulation of halogen bonds and related interactions.

Main Methods:

• Developed a polarizable force field based on the classical Drude oscillator model.
• Optimized force field parameters using quantum mechanical calculations and experimental data.
• Included a virtual particle, anisotropic atomic polarizability, and Lennard-Jones parameters on the halogen Drude particle.

Main Results:

• The developed force field accurately reproduces quantum mechanical relative energies and geometries.
• It shows unprecedented accuracy in simulating halogen bonds and halogen-hydrogen bond donor interactions.
• The model successfully reproduces pure solvent properties for various halogenated compounds.

Conclusions:

• The new halogenated polarizable force field significantly enhances simulation accuracy for halogenated molecules.
• This model is expected to be valuable for computer-aided drug design (CADD) and other chemical/biophysical studies.
• The inclusion of specific features like Lennard-Jones parameters on the Drude particle is key to its improved performance.