Genetic‐Algorithm‐Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO2. Issue 23 (21st October 2016)

• Record Type: Journal Article
• Authors: Brunk, Elizabeth; Perez, Marta A. S.; Athri, Prashanth; Rothlisberger, Ursula
• Is Part Of: Chemphyschem. Volume 17:Issue 23(2016)
• Page Start: 3831
• Page End: 3835
• Publication Date: 2016-10-21
• Subjects: biomimetic systems -- catalytic properties -- engineered peptides -- enzymes -- genetic algorithms; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201601034
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: Biomimicry is a strategy that makes practical use of evolution to find efficient and sustainable ways to produce chemical compounds or engineer products. Exploring the natural machinery of enzymes for the production of desired compounds is a highly profitable investment, but the design of efficient biomimetic systems remains a considerable challenge. An ideal biomimetic system self‐assembles in solution, binds a desired range of substrates and catalyzes reactions with turnover rates similar to the native system. To this end, tailoring catalytic functionality in engineered peptides generally requires site‐directed mutagenesis or the insertion of additional amino acids, which entails an intensive search across chemical and sequence space. Here we discuss a novel strategy for the computational design of biomimetic compounds and processes that consists of a) characterization of the wild‐type and biomimetic systems; b) identification of key descriptors for optimization; c) an efficient search through sequence and chemical space to tailor the catalytic capabilities of the biomimetic system. Through this proof‐of‐principle study, we are able to decisively understand and identify whether a given scaffold is useful, appropriate and tailorable for a given, desired task. Abstract : Survival of the fittest : A genetic algorithm together with an appropriate fitness function is applied to re‐engineer and optimize the catalytic properties of a three stranded coiled coil by introducing mutations that enhance the ability to localize CO2 near the metal binding site and lower the p K a of the zinc‐bound water molecule.