Development of the Negative Fragmentation Approach for the Quantitative Quantum-Chemical Evaluation of Noncovalent Interactions
Abstract
Noncovalent interactions such as hydrogen bonds and π-π interactions are involved in the stabilization of three-dimensional structures and specific molecular recognition. We have recently developed the Negative Fragmentation Approach (NFA) to evaluate noncovalent interactions quantitatively, using quantum chemical calculations. Although NFA is effective for small and medium-sized systems, its direct application to large macromolecules such as proteins demands further refinement. Here, we extended the original NFA to evaluate noncovalent interactions in proteins by combining it with the ONIOM method. The NFA-ONIOM scheme was applied to a hydrogen bond between ∆5-3-ketosteroid isomerase and equilenin, an analogue of the intermediate.
Fields of Study & Subjects
Crystallography and molecular interactions
Advanced Chemical Physics Studies
Computational Drug Discovery Methods
Publication details
- Journal / source
- Journal of Computer Chemistry Japan
- Volume
- 25
- Issue
- 1
- Pages
- 15–18
- Publication date
- 1 January 2026
- Language
- EN