Computational Discovery and Analysis of Catalytic Routes to Bio-based Renewable Chemicals

Project: Research project

Project Details


The objective of this research plan is to explore computationally potential chemical targets that can be produced using a combined biological and chemical catalysis platform. CBiRC has been highly successful in producing a range of chemicals from an intermediate that is produced in high yield by an organism by using chemical catalysis to convert its various functional groups. However, the predominant intermediate that has been used, TAL, was identified through a series of extended conversations between biological and catalytic experts. We propose to use a computational platform to map chemical space given a variety of different starting molecules and operators that encode typical catalytic reactions. Chemical networks of potential new intermediates that connect biology and chemical catalysis and their diversified set of products will be identified. Technical Approach The overall approach relies on a computational framework developed previously in the Broadbelt group for automated generation of reaction networks. Given a starting molecule, a set of reaction operators that encode chemistry, and rules for their implementation, a reaction network that maps feasible chemical space is created. The network generation methods are connected with methods for evaluation of thermodynamics, including group contribution approaches, so that an assessment of the thermochemically feasible space of the diversification of a given starting molecule will be provided. We will restrict the starting molecules to C6 compounds, at least initially, and start with hexane as the C6 molecule with the most limited functionality. We will apply a list of chemical operators that are developed in collaboration with the Dumesic group and map the possible chemical space. Distinct chemical functionality will then be added to the starting molecule, and the process will be repeated. While the project is intended to explore territory that has not yet been examined by CBiRC experimentally, the successful identification of TAL as an attractive intermediate that was previously done based on collaboration of experimentalists will be used as a benchmark for our computational method. Work Plan Task 1. Develop list of operators that encode catalytic conversion chemistries. In collaboration with the Dumesic group, we will develop a list of operators that cover catalytic chemistries that are typically thermodynamically feasible. Examples that have already been discussed are hydrogenolysis, dehydration, Diels-Alder reactions, and coupling. Since some of these chemistries involve multiple reactants, a list of reagents that will be allowed will be developed, as there are common co-reactants that are used (e.g., H2), and this will effectively reduce the combinatorial explosion of chemical space. Task 2. Apply the chemical operators to a series of C6 starting reactants of increasing complexity. We will first start by applying the operators to the most simple C6 compound with the most limited chemical functionality, hexane. The diversity of possible products that are formed will be evaluated, with the expectation that the chemical space will be relatively limited. We will then use different starting reactants with successively more chemical functionality, alone and in combination, including hydroxyl, keto, and ester groups, unsaturation, and ring structures. Tasks 1 and 2 will be carried out in concert, since depending on the outcome of the networks generated, the rules may need to be refined to allow more or less chemical diversity, and new operators
Effective start/end date1/1/165/31/18


  • Iowa State University (400-72-04-33-15F1 Amd 1/EEC-0813570 // 400-72-04-33-15F1 Amd ...)
  • National Science Foundation (400-72-04-33-15F1 Amd 1/EEC-0813570 // 400-72-04-33-15F1 Amd ...)


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