Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable...

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Quantum Chemistry

Background:

• The aug-PROmol model estimates electrostatic interaction energies, incorporating penetration effects.
• Accurate electrostatic interactions are crucial for molecular modeling and drug discovery.

Purpose of the Study:

• To demonstrate the applicability of the aug-PROmol model with point charge sources beyond restrained electrostatic potential (RESP) fitting.
• To evaluate the performance of aug-PROmol using tabulated invariom point charges and a semiempirical method.

Main Methods:

• Application of the aug-PROmol model with a new databank of tabulated invariom point charges.
• Utilizing a widely known semiempirical method for point charge generation.
• Comparison of results with the original aug-PROmol method and DFT-SAPT/aug-cc-pVTZ reference energies.

Main Results:

• The aug-PROmol model, when used with tabulated invariom charges or a semiempirical method, yields results equivalent to the original method.
• Performance is comparable to reference energies calculated at the DFT-SAPT/aug-cc-pVTZ level.
• The universal penetration model within aug-PROmol is key to its consistent performance.

Conclusions:

• The aug-PROmol model is versatile and can be effectively employed with various point charge sources.
• This flexibility makes aug-PROmol a promising foundation for developing new force field nonbonded terms and scoring functions.