Article
Adaptive landscape flattening allows the design of both enzyme: Substrate binding and catalytic power.
PLoS computational biology - 1 Jan 2020
Opuu Vaitea, Nigro Giuliano, Gaillard Thomas, Schmitt Emmanuelle, Mechulam Yves, Simonson Thomas
Abstract excerpt
Designed enzymes are of fundamental and technological interest. Experimental directed evolution still has significant limitations, and computational approaches are a complementary route. A designed enzyme should satisfy multiple criteria: stability, substrate binding, transition state binding. Such multi-objective design is computationally challenging. Two recent studies used adaptive importance sampling Monte...
Topics
- Adenosine Monophosphate
- Azides
- Binding Sites
- Catalysis
- Enzymes
- Methionine
- Methionine-tRNA Ligase
- Monte Carlo Method
- Mutation
- Norleucine
- Protein Binding
- Protein Engineering
- Substrate Specificity