Visualitza Departament: Química Física i Analítica per paraule clau "Mathematical transformations"
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Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases
The Royal Society of Chemistry (2022-03-15)While there has been emerging interest in designing new enzymes to solve practical challenges, computer-based options to redesign catalytically active proteins are rather limited. Here, a rational QM/MM molecular dynamics ...