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Introducing KICK-MEP: exploring potential energy surfaces in systems with significant non-covalent interactions.

Williams García-Argote1,2, Lina Ruiz3, Diego Inostroza1

  • 1Centro de Química Teórica & Computacional (CQT&C), Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, Avenida República 275, 8370146, Santiago de Chile, Chile.

Journal of Molecular Modeling
|October 8, 2024
PubMed
Summary

Kick-MEP, a novel hybrid method, efficiently explores molecular potential energy surfaces by calculating electrostatic potentials. This approach accurately identifies low-energy structures and global minima in atomic and molecular clusters.

Keywords:
Atomic clustersDensity functional theoryElectrostatic potentialMolecular clustersPotential energy surface

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Molecular Modeling

Background:

  • Exploring potential energy surfaces (PES) is crucial for understanding molecular energy, geometry, and reactivity.
  • Non-covalent interactions significantly influence the PES of atomic and molecular clusters.
  • Accurate identification of low-energy structures is essential for predicting molecular behavior.

Purpose of the Study:

  • Introduce Kick-MEP, a hybrid computational method for efficient PES exploration.
  • Develop a method to estimate interaction energies and identify low-energy configurations at reduced cost.
  • Validate Kick-MEP's effectiveness across diverse molecular systems.

Main Methods:

  • Kick-MEP utilizes a stochastic Kick algorithm to generate initial molecular structures.
  • It computes the Coulomb integral between maximum and minimum molecular electrostatic potential (MEP) values on an electron density isosurface.
  • Selected low-energy structures are refined using gradient-based optimization and DFT calculations (PBE0-D3/Def2-TZVP).

Main Results:

  • Kick-MEP successfully identified the lowest energy structures, including global minima, in silicon-lithium clusters, water clusters, and a thymol-Cucurbit[7]uril complex.
  • The method demonstrated efficiency in estimating interaction energies and selecting relevant configurations.
  • Benchmarking with molecular docking confirmed Kick-MEP's reliability.

Conclusions:

  • Kick-MEP provides an efficient and accurate approach for exploring potential energy surfaces.
  • The method is particularly effective for systems dominated by non-covalent interactions.
  • Kick-MEP facilitates the discovery of global and local minima in molecular clusters.