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Electrostatically embedded symmetry-adapted perturbation theory
Caroline S Glick1,2, Asem Alenaizan1,2, Daniel L Cheney3
1School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
The Journal of Chemical Physics
|October 3, 2024
Summary
This study introduces electrostatic embedding to Symmetry-Adapted Perturbation Theory (SAPT) methods, enabling efficient computation of noncovalent interactions in large molecular systems. The enhanced electrostatic embedding approach (EE-SAPT) significantly expands the applicability of accurate interaction energy calculations.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Molecular Interactions
Background:
- Symmetry-Adapted Perturbation Theory (SAPT) accurately calculates noncovalent interactions.
- High computational cost limits SAPT to small systems (hundreds of atoms).
Purpose of the Study:
- To develop and implement electrostatic embedding for SAPT (EE-SAPT) and ISAPT (EE-ISAPT).
- To enable accurate calculation of noncovalent interactions in large molecular systems.
Main Methods:
- Addition of electrostatic embedding to SAPT and ISAPT.
- Application to water trimer, solvated dimers, and protein-ligand systems.
- Investigation of quantum mechanics/molecular mechanics boundary handling for charge-embedded SAPT.
Main Results:
- EE-SAPT and EE-ISAPT successfully compute noncovalent interactions in large systems.
- Demonstrated efficiency and accuracy for solvated dimers and protein-ligand complexes.
- Identified effective schemes for handling QM/MM boundaries in charge-embedded SAPT.
Conclusions:
- Electrostatic embedding significantly enhances the scalability of SAPT methods.
- EE-SAPT provides an accurate and efficient tool for large-scale noncovalent interaction analysis.
- The developed methods are applicable to complex biological systems like protein-ligand interactions.
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