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NAC4ED，能基于酶催化底物的“近攻击构象”设计策略进行高通量酶诱变计算，从而精准指导天然酶的设计改造。NAC4ED实现了酶突变体的自动化、高通量和系统化计算，包括蛋白质模型构建、复合结构获取、分子动力学模拟和活性构象分析。
引用：
Zhang, C., et al. (2024). "NAC4ED: A high-throughput computational platform for the rational design of enzyme activity and substrate selectivity." mLife 3(4): 505-514.
ETSS，根据酶表面电荷优化策略，通过计算单个氨基酸对整个蛋白质结构的贡献，分析突变前后的Eij能值，以确定突变位点是否增强了蛋白质的热稳定性。
Copyright © Zhang Lujia's research group Address: School of Chemistry and Molecular Engineering, East China Normal University, No. 500 Dongchuan Road, Minhang District, Shanghai
Shanghai ICP No. 20010484-1
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