%0 Journal Article
%T Molecular Interaction Fields Describing Halogen Bond Formable Areas on Protein Surfaces.
%A Hayakawa D
%A Watanabe Y
%A Gouda H
%J J Chem Inf Model
%V 64
%N 15
%D 2024 Aug 12
%M 39012240
%F 6.162
%R 10.1021/acs.jcim.4c00896
%X Molecular interaction fields (MIFs) are three-dimensional interaction maps that describe the intermolecular interactions expected to be formed around target molecules. In this paper, a method for the fast computation of MIFs using the approximation functions of quantum mechanics-level MIFs of small model molecules is proposed. MIF functions of N-methylacetamide with chlorobenzene, bromobenzene, and iodobenzene probes were precisely approximated and used to calculate the MIFs on protein surfaces. This method appropriately reproduced halogen-bond-formable areas around the ligand-binding sites of proteins, where halogen bond formation was suggested in a previous study.