DOI: 10.1039/d6cc04209k ISSN: 1359-7345

Deep learning–driven rare-event sampling reveals an Ala7/ d -Ala8 conformational hinge governing amphiphilic switching in cyclosporine A

Edward T. Lindberg, Darren Hsu, Van A. Ngo, Thanh D. Do
Show PDF Cite

ES-CRUMPLE reveals a localized Ala7/

d
-Ala8 hinge governing amphiphilic switching in cyclosporine A, invisible to population-based analyses.

More from our Archive