On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study The electron transfer steps in the catalytic cycle of cytochrome P450 (CYP) enzymes, ubiquitous proteins with key roles in processes such as drug metabolism and

Happy to share our most recent publication:
Special thanks all authors: @rebecca-wade.bsky.social, Goutam Mukherjee, Sungho Bosco Han & Marcus Elstner
pubs.aip.org/aip/jcp/arti...

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