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Daisuke Yokogawa1, Kayo Suda1

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This study introduces a new electrostatic potential (ESP) fitting method using constrained spatial electron density (cSED) and preorthogonal natural atomic orbitals (pNAOs). The method accurately calculates atomic charges and molecular structures, showing good transferability for various molecules.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Accurate calculation of atomic charges is crucial for molecular modeling.
  • Conventional electrostatic potential (ESP) fitting methods often lack conformational transferability.
  • Developing robust methods for charge fitting is essential for studying molecular interactions.

Purpose of the Study:

  • To propose a novel electrostatic potential (ESP) fitting method using constrained spatial electron density (cSED) expanded with preorthogonal natural atomic orbitals (pNAOs).
  • To evaluate the method's performance in calculating atomic charges and molecular structures for various chemical systems.
  • To assess the conformational transferability of the proposed method compared to conventional approaches.

Main Methods:

  • Developed a cSED-based ESP fitting method utilizing pNAOs as auxiliary basis sets.
  • Applied the method to a hydration reaction of cis-platin and a diverse set of organic and inorganic molecules.
  • Coupled the ESP fitting method with the Reference Interaction Site Model (RISM) to obtain hydration structures.

Main Results:

  • The proposed method demonstrated good conformational transferability for atomic charges during the cis-platin hydration reaction.
  • Accurate hydration structures were successfully obtained by combining the method with RISM.
  • The method yielded reasonable results for both organic and inorganic molecules, highlighting the effectiveness of pNAOs.

Conclusions:

  • The novel ESP fitting method using cSED and pNAOs offers improved conformational transferability over traditional methods.
  • The integration with RISM enables accurate prediction of molecular hydration structures.
  • The method's success with diverse molecules underscores the utility of pNAOs in charge fitting for computational chemistry.