Spotlights on Recent JACS Publications

摘要

Using quantum mechanical and molecular dynamics simulations, Sason Shaik and colleagues elucidate how the hydrogen-peroxide-dependent cytochrome P450_(SPα) class of enzymes helps hydroxylate long-chain fatty acids (DOI: 10.1021/jacs.6b01716). The cytochrome P450 class of enzymes is highly versatile, catalyzing biochemical reactions including hydroxylation and sulfoxidation. Among this class, the P450_(SPα) family catalyzes the hydroxylation of long-chain fatty acids in a hydrogen-peroxide-dependent manner and with high regioselectivity and stereo-selectivity. The team sets out to understand this biochemically important and industrially useful catalysis using molecular dynamics and quantum mechanical/molecular mechanical techniques.