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Published on: January 26, 2024
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Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach.
Subodh S Khire1,2, Nandini Gattadahalli2, Nalini D Gurav2,3
1RIKEN Center for Computational Science, Kobe, 650-0047, Japan.
Summary
We present a cost-effective molecular tailoring approach (MTA) to build potential energy surfaces (PES) for dipeptides. This method efficiently generates accurate PES for alanine-alanine and alanine-proline using correlated theory.
Area of Science:
- Computational chemistry
- Molecular modeling
Background:
- Accurate potential energy surfaces (PES) are crucial for understanding molecular behavior.
- Traditional methods for PES construction can be computationally expensive.
Purpose of the Study:
- To demonstrate a cost-effective alternative for building PES using the molecular tailoring approach (MTA).
- To apply MTA for constructing PES for alanine-alanine and alanine-proline dipeptides.
Main Methods:
- Systematic generation of dipeptide geometries by varying dihedral angles.
- Partial optimization of geometries while fixing key dihedral angles.
- Construction of PES using MTA-derived energies at MP2/aug-cc-pVDZ level.
- Validation of MTA-PES against full calculation counterparts.
Main Results:
- Demonstrated the efficiency of MTA for PES construction with minimal hardware.
- Generated accurate MP2/aug-cc-pVDZ level PES for alanine-alanine and alanine-proline.
- Reported MTA-based CCSD/aug-cc-pVDZ level PES, showcasing the method's power.
Conclusions:
- MTA offers a computationally efficient and cost-effective strategy for generating high-fidelity PES.
- The method is applicable to complex systems like dipeptides using correlated theories.
