Quantitative evaluation of noncovalent interactions with negative fragmentation approach including basis set superposition error correction
Year: 2024
Type: article
Abstract: We propose a negative fragmentation approach (NFA), including counterpoise (CP) correction to basis set superposition error (BSSE) for quantitatively evaluating intra- and intermolecular noncovalent interactions. Noncovalent interactions are widely found in chemistry and biology and are regarded as essential interactions. However, there are few general methods for evaluating these individual intra- and intermolecular interaction energies because of two issues: (i) difficulty in the evaluation of intramolecular interactions due to the interacting sites connected with covalent bonds and (ii) BSSE affecting the quantitative accuracy of interaction analysis. In our scheme, we overcome the issue (i) using the NFA scheme, which can evaluate intra- and intermolecular interactions as a fragment–fragment interaction of interacting sites, and address the issue (ii) using the CP method. Here, NFA including the CP correction was also applied to various molecular systems, providing comparable results for intermolecular interactions to supermolecule calculations with the CP correction and succeeding in the evaluation of intramolecular interactions and its BSSEs. It is notable that our NFA scheme does not require any particular program or a modification of the program codes. These indicate that many researchers can apply our NFA scheme to various molecular systems.
Authors: Yu Takano, Hiroko X Kondo, Haruki Nakamura
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $2,095
Awards: G138130310, Computational study on the secondary structure dependence of the interaction in protein tertiary structure formation and the development of a new force field, G3384252618, G3433139519, タンパク質により生み出されるヘムの多機能性の起源の解明, G4884166215, G6930876023, G7002037864, G7491087473, Elucidation of dependence of secondary structure on the formation of protein structure and development of new forcefield incorporating effects of secondary structure
OpenAlex ID: W4402666856