Cross-Talk between Overlap Interactions in Biomolecules: A Case Study of the β-Turn Motif.

ABSTRACT: Noncovalent interactions play a pivotal role in regulating protein conformation, stability and dynamics. Among the quantum mechanical (QM) overlap-based noncovalent interactions, n→π* is the best understood with studies ranging from small molecules to β-turns of model proteins such as GB1. However, these investigations do not explore the interplay between multiple overlap interactions in contributing to local structure and stability. In this work, we identify and characterize all noncovalent overlap interactions in the β-turn, an important secondary structural element that facilitates the folding of a polypeptide chain. Invoking a QM framework of natural bond orbitals, we demonstrate the role of several additional interactions such as n→σ* and π→π* that are energetically comparable to or l

SUBMITTER: Nagesh J 

PROVIDER: S-EPMC7998147 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature