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Atomic charges in molecular mechanical force fields: a theoretical insight.

Y Tu¹, A Laaksonen

¹Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Sweden.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|August 11, 2001

Summary

A new atomic charge model averages isolated and interacting molecule charges. This quantum theory-based approach refines molecular mechanical force fields for systems like water and methanol.

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Area of Science:

Computational Chemistry
Molecular Modeling
Quantum Mechanics

Background:

Accurate atomic charges are crucial for molecular mechanical force fields.
Existing methods for calculating atomic charges in condensed phases have limitations.

Purpose of the Study:

To derive a theoretical atomic charge model based on quantum theory.
To establish a computational scheme for calculating electrostatic potential (ESP) derived atomic charges in interacting systems.

Main Methods:

Theoretical derivation of atomic charge model from quantum theory of Coulombic interactions.
Computational scheme to calculate ESP derived atomic charges for molecules within an interaction system.
Application to hydrogen-bonded liquids: water and methanol.

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Main Results:

The proposed atomic charge model is the average of isolated and interacting molecule ESP derived charges.
Calculated atomic charges for water and methanol align with common force field models (SPC, TIP3P, OPLS).
Significant deviation observed for methanol compared to the restrained ESP method.

Conclusions:

The derived atomic charge model provides a theoretically sound approach for condensed-phase simulations.
The method offers an alternative to existing charge derivation techniques, particularly for hydrogen-bonded systems.
Further validation may be needed, especially for specific molecular systems like methanol.