Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) Through Classical and Multiscale Molecular Dynamics Simulations
ACS CATALYSIS（2025）
Key words
stearoyl-CoA desaturase,SCD1,nonhemediiron enzymes,enzyme mechanisms,classical MDsimulations,QM/MM,GFN2-xTB,umbrellasampling
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