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Updated: May 10, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

A polarizable ellipsoidal force field for halogen bonds.

Likai Du¹, Jun Gao, Fuzhen Bi

¹Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, People's Republic China.

Journal of Computational Chemistry

|June 28, 2013

Summary

This study introduces a new polarizable ellipsoidal force field (PEff) for accurately modeling halogen bonds. The PEff model captures anisotropic charge distribution and polarization, improving simulations of molecular interactions.

Keywords:

force field halogen bond human Cathepsin L polarization potential energy surface

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Last Updated: May 10, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Published on: March 24, 2018

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Area of Science:

Computational Chemistry
Molecular Modeling
Biophysics

Background:

Halogen bonds are crucial in molecular interactions but challenging to model with classical force fields.
Anisotropic and short-range quantum effects significantly influence halogen bond formation.
Accurate modeling of halogen bonds is vital for understanding biological processes and drug design.

Purpose of the Study:

To develop a physically motivated, polarizable ellipsoidal force field (PEff) specifically for halogen bonds.
To ensure the PEff model is compatible with standard simulation packages and transferable.
To validate the PEff model's accuracy in reproducing halogen bond properties and biological interactions.

Main Methods:

Representing anisotropic charge distribution using a negative sphere and a positive ellipsoid.
Incorporating polarization energy via an induced dipole model.
Developing explicit terms for electrostatic, repulsion/dispersion, and polarization interactions.

Main Results:

The PEff model accurately reproduces the potential energy surface of halogen bonds at the MP2 level.
Fitted parameters demonstrate transferability and compatibility with the AMBER force field.
Simulations using PEff for human Cathepsin L (hcatL) showed excellent qualitative agreement with cocrystal structures.

Conclusions:

The developed PEff model provides a robust and physically grounded approach for simulating halogen bonds.
The PEff model's compatibility and transferability facilitate its integration into existing computational workflows.
This advancement enables more accurate predictions of halogen bond-mediated interactions in biological systems.