Structural Analysis of Non-native Peptide-Based Catalysts Using 2D NMR-Guided MD Simulations.

ABSTRACT: Proteins and enzymes generally achieve their functions by creating well-defined 3D architectures that pre-organize reactive functionalities. Mimicking this approach to supramolecular pre-organization is leading to the development of highly versatile artificial chemical environments, including new biomaterials, medicines, artificial enzymes, and enzyme-like catalysts. The use of β-turn and α-helical motifs is one approach that enables the precise placement of reactive functional groups to enable selective substrate activation and reactivity/selectivity that approaches natural enzymes. Our recent work has demonstrated that helical peptides can serve as scaffolds for pre-organizing two reactive groups to achieve enzyme-like catalysis. In this study, we used CYANA and AmberTools to develop a c

SUBMITTER: Parkman JA 

PROVIDER: S-EPMC10722561 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature