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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Energy decomposition analysis in solution based on the fragment molecular orbital method.

Dmitri G Fedorov¹, Kazuo Kitaura

¹NRI, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba, 305-8568, Japan. d.g.fedorov@aist.go.jp

The Journal of Physical Chemistry. A

|November 22, 2011

Summary

We developed a new method, pair interaction energy decomposition analysis in solution (PIEDA/PCM), to analyze molecular interactions in solvents. This computational approach reveals crucial details about electrostatic interactions and desolvation effects in complex systems.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Biophysics

Background:

Understanding molecular interactions in solution is crucial for various scientific fields.
Accurate calculation of electrostatic interactions and desolvation effects remains a challenge.
Fragment Molecular Orbital (FMO) and Polarizable Continuum Model (PCM) are established methods.

Purpose of the Study:

To develop and validate a novel computational method for analyzing pair interactions in solution.
To incorporate solvent effects into energy decomposition analysis.
To provide a detailed physical picture of molecular interactions in solvated systems.

Main Methods:

Development of the Pair Interaction Energy Decomposition Analysis in Solution (PIEDA/PCM) method.
Combining the Fragment Molecular Orbital (FMO) method with the Polarizable Continuum Model (PCM).
Ab initio calculations on fragments and their pairs in solution.

Main Results:

The PIEDA/PCM method successfully describes solvent screening of electrostatic interactions.
The approach quantifies desolvation penalties in complex formation.
Applications to ion pairs and amino acids demonstrate the method's utility.
Analysis of the protein chignolin reveals solvent screening of pair interactions.

Conclusions:

The PIEDA/PCM method offers a powerful tool for studying molecular interactions in solution.
This approach provides valuable insights into solvation effects on complex formation.
The method is applicable to systems ranging from small molecules to proteins.