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A double exponential potential for van der Waals interaction.

Xiongwu Wu1, Bernard R Brooks1

  • 1Laboratory of Computational Biology, NHLBI, NIH, 12 South Dr., Bldg. 12A, Room 3053K, Bethesda, Maryland 20892, USA.

AIP Advances
|June 13, 2019
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Summary
This summary is machine-generated.

This study introduces a novel double exponential (DE) potential to model Van der Waals (vdw) interactions. The DE potential offers a flexible and accurate alternative to existing models for molecular simulations.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Van der Waals (vdw) interactions are crucial forces in atomic and molecular systems.
  • Existing potential functions, like the Lennard-Jones (L-J) potential, have limitations in accurately modeling these interactions.

Purpose of the Study:

  • To propose a new double exponential (DE) potential function for modeling Van der Waals interactions.
  • To address the drawbacks of existing potential functions and offer a more flexible and accurate model.

Main Methods:

  • Development of a double exponential (DE) potential with repulsive and attractive exponential terms.
  • Incorporation of the isotropic periodic sum (IPS) method for efficient calculation of non-bonded interactions.

Main Results:

  • The proposed DE potential exhibits faster decay than the L-J potential and possesses a soft core.
  • The DE potential's adjustable parameters allow it to mimic various existing potential functions.
  • Efficient and accurate description of non-bonded interactions was achieved using the DE potential with the IPS method.

Conclusions:

  • The double exponential (DE) potential provides a flexible, accurate, and efficient method for modeling Van der Waals interactions.
  • This new potential is well-suited for alchemical free energy calculations in molecular simulations.