Association Complexes of Calix[6]arenes with Amino Acids Explained by Energy-Partitioning Methods

ABSTRACT: Intermolecular complexes with calixarenes are intriguing because of multiple possibilities of noncovalent binding for both polar and nonpolar molecules, including docking in the calixarene cavity. In this contribution calix[6]arenes interacting with amino acids are studied with an additional aim to show that tools such as symmetry-adapted perturbation theory (SAPT), functional-group SAPT (F-SAPT), and systematic molecular fragmentation (SMF) methods may provide explanations for different numbers of noncovalent bonds and of their varying strength for various calixarene conformers and guest molecules. The partitioning of the interaction energy provides an easy way to identify hydrogen bonds, including those with unconventional hydrogen acceptors, as well as other noncovalent bonds, and to fi

SUBMITTER: Masoumifeshani E 

PROVIDER: S-EPMC9699162 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature