Agnieszka Dybała‐Defratyka

Noncovalent Interaction Origins of Substrate Discrimination in LinB: A Combined QM/MM and SAPT Analysis

Abstract Noncovalent interactions (NCIs) play a fundamental role in ligand organization within enzyme active sites and are increasingly recognized as contributors to selective substrate recognition. The haloalkane dehalogenase LinB provides a suitable system for probing the physi...