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Classical Pauli repulsion: An anisotropic, atomic multipole model.

Joshua A Rackers1, Jay W Ponder2

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|March 3, 2019
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Summary
This summary is machine-generated.

We developed a new classical model for Pauli repulsion, crucial for understanding molecular interactions. This anisotropic repulsion formulation accurately predicts intermolecular forces in biomolecular simulations.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Quantum mechanics

Background:

  • Pauli repulsion, originating from quantum mechanics, significantly impacts intermolecular interactions.
  • Classical models can approximate Pauli repulsion by analyzing electron density overlap.
  • Existing models often lack the accuracy and efficiency needed for complex biomolecular systems.

Purpose of the Study:

  • To develop a concise, anisotropic repulsion formulation for describing Pauli repulsion in large molecular systems.
  • To integrate this model into biomolecular force fields for molecular dynamics simulations.
  • To provide accurate parameters for a wide range of atom types.

Main Methods:

  • Utilized atomic multipoles from the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field.
  • Developed a model based on damped, pairwise exponential multipolar repulsion interactions.
  • Derived parameters for 26 atom classes by fitting to Symmetry Adapted Perturbation Theory (SAPT) exchange repulsion energies.

Main Results:

  • Successfully formulated a computationally efficient anisotropic repulsion model.
  • Parameters were derived for 26 atom classes, covering most organic molecules.
  • The model demonstrated applicability to noble gas interactions, water dimer potentials, and halogen bonding.

Conclusions:

  • The proposed multipolar Pauli repulsion model offers an accurate and efficient method for describing intermolecular forces.
  • This model is suitable for integration into biomolecular force fields and molecular dynamics simulations.
  • The findings advance the understanding and simulation of molecular interactions, particularly in complex chemical systems.