Yan introducing her computational approach to studying electrostatic channeling in enzyme cascades
Congrats to Yan Xie who last week defended her dissertation, titled “Computational Study of Substrate Channeling Mechanisms in Enzymatic Cascade Reactions“. Yan finished her Ph.D. in Materials Science, and has grown our group expertise in molecular dynamics techniques, including metadynamics, infrequent metadynamics, and markov state analysis. Below are her two papers as lead author, with one more to come. Congratulations Yan! 🎉
- Y. Xie, S. D. Minteer, S. Banta and S. C. Barton, “Markov State Study of Electrostatic Channeling within the Tricarboxylic Acid Cycle Supercomplex”, ACS Nanosci. Au, 2, 414–421 (2022). doi:10/gqkvtq
- Y. Xie and S. Calabrese Barton, “Infrequent metadynamics study of rare-event electrostatic channeling”, Phys. Chem. Chem. Phys., 23, 13381 (2021). doi:10/gkgmtf
Yan with her committee, Dr. Hui-Chia Yu, Dr. David Hickey, Dr. Scott Calabrese Barton, Dr. Alex Dickson
I’ll throw in a couple of bonus graduation photos…
