Zhang,C,Feng,Y,Zhu,Y,Gong,L,Wei, H,Zhang,L. NAC4ED: Ahigh-throughput computational platform for the rational design of enzymeactivity and substrate selectivity.mLife.2024: 3:505-514.
ETSS: High throughput enzyme mutagenesis calculation based on enzyme surface charge optimization strategy, analyzing E energy value
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Based on the optimization strategy of enzyme surface charge, ETSS calculates the contribution of individual amino acids to the entire protein structure, analyzes the Ei energy values before and after mutation, and determines whether the mutation site enhances the thermal stability of the protein.
NAC4ED: High throughput enzyme mutagenesis calculation based on the "near attack conformation" design strategy of enzyme catalyzed substrates, in order to accurately guide the design and modification of natural enzymes
NAC4ED accurately analyzes the physical and chemical basis of catalytic reactions, identifies active conformations that control reaction performance, constructs quantitative core models to control specific properties, and combines catalytic distance or free energy for rational design, thereby quickly screening enzyme mutants that meet specific functional requirements. Screening for mutated adaptive landscapes in enzyme design process and simplifying complex catalytic processes into parameters based on near attack models. Including protein model construction, complex structure acquisition, molecular dynamics simulation, and active conformation analysis.
