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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids.

Saber Naserifar¹, Daniel J Brooks¹, William A Goddard¹

¹Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.

The Journal of Chemical Physics

|April 8, 2017

Summary

A new method, PQEq, rapidly predicts atomic charges and polarization for electrostatic interactions. PQEq shows excellent agreement with quantum mechanics, improving simulations for chemistry and materials science.

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Area of Science:

Computational Chemistry
Materials Science
Biochemistry

Background:

Electrostatic interactions are crucial for chemical, biochemical, and material systems.
Quantum mechanics (QM) accurately describes these interactions, but force field models have limitations.
Existing charge models in force fields often lack accuracy in predicting electrostatic behavior.

Purpose of the Study:

To introduce and validate a novel methodology, PQEq, for rapid and dynamic prediction of atomic charges and polarization.
To improve the accuracy of electrostatic interactions in molecular simulations.
To provide a versatile tool applicable to various chemical and material systems.

Main Methods:

Developed the PQEq (Partial Equalization of Quasi-electronegativity) method.
Described polarization using Gaussian-shaped electron density and constant chemical potential.
Parameterized PQEq using experimental atomic properties for elements up to Nobelium (Z=102).
Validated PQEq by comparing QM interaction energies with probe dipoles against PQEq predictions for ~30 molecules.

Main Results:

PQEq accurately predicts atomic charges and polarization, crucial for electrostatic interactions.
PQEq-based interaction energies show excellent agreement with QM calculations.
PQEq outperforms common charge models like Mulliken, ESP, OPLS, and AMBER in accuracy.
The method demonstrates accurate response to external electric fields.

Conclusions:

PQEq offers a significant advancement in accurately modeling electrostatic interactions.
The method's accuracy and dynamic nature make it suitable for diverse applications.
PQEq can be integrated into existing force fields (e.g., OPLS, AMBER, CHARMM) to enhance simulations.