NAC4ED: A high-throughput computational platform for the rational design of enzyme activity and substrate selectivity.

ABSTRACT: In silico computational methods have been widely utilized to study enzyme catalytic mechanisms and design enzyme performance, including molecular docking, molecular dynamics, quantum mechanics, and multiscale QM/MM approaches. However, the manual operation associated with these methods poses challenges for simulating enzymes and enzyme variants in a high-throughput manner. We developed the NAC4ED, a high-throughput enzyme mutagenesis computational platform based on the "near-attack conformation" design strategy for enzyme catalysis substrates. This platform circumvents the complex calculations involved in transition-state searching by representing enzyme catalytic mechanisms with parameters derived from near-attack conformations. NAC4ED enables the automated, high-throughput, and systemati

SUBMITTER: Zhang C 

PROVIDER: S-EPMC11685835 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature