Category Archives: Uncategorized

Yan Xie’s Defense

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, … Continue reading

Posted in Uncategorized | Leave a comment

Infrequent metadynamics study of rare-event electrostatic channeling

We are glad to share that Yan’s first paper has been published online. In this work, we employed infrequent metadynamics (InMetaD) to study the slow hopping process of the intermediate glucose-6-phosphate (G6P) on a poly-arginine peptide. We estimated the hopping … Continue reading

Posted in Uncategorized | Leave a comment

Kanchan Chavan’s Defense

  Congratulations to Kanchan Chavan who defended her dissertation titled “Multi Scale Simulations for Efficient Multi-Step Reaction Cascades” today. Kanchan is finishing her Ph.D. in Chemical Engineering, and has build deep capabilities in our group for multiscale simulations of electrocatalytic materials, … Continue reading

Posted in Uncategorized | Leave a comment

Welcome to Kat Hummer

Welcome to Kat Hummer, who has joined our group as an undergraduate Professorial Assistant. Kat is an undergraduate student studying chemical engineering and Spanish, and is a member of the Honors College at MSU, which offers the professorial assistant program. She … Continue reading

Posted in Uncategorized | Leave a comment

Welcome to Mindy Lee

We’re happy to welcome Mindy Lee to the group. Mindy is pursuing her MS in Chemical Engineering and will be doing a research on an electrochemical hydrogenation of biomass. She started her BS-MS dual degree program in January 2020 and … Continue reading

Posted in Uncategorized | Leave a comment

Welcome to Christina Wark

UPDATE (10/15/20): Christina is now a permanent member of the group! Hooray! Christina Wark has joined the group this summer on an Early Start Fellowship. A Michigan native from the Detroit area, Christina completed dual bachelor’s degrees in chemical engineering … Continue reading

Posted in Uncategorized | Leave a comment

Molecular Dynamics Inside a Nanotube

Here’s a new paper by Kanchan detailing the trajectories that small molecules can take inside a nanotube. This can be considered the MD version of Kanchan’s previous work, which was a continuum model.  We show how the residence time of … Continue reading

Posted in Uncategorized | Leave a comment

Bon Voyage Muhammad!

We bid farewell to Muhammad Gul, who visited with us for six months to conduct electrochemical characterization experiments on his oxide nanoparticles. A graduate student working with Khalida Akhtar at the National Center of Excellence in Physical Chemistry, Peshawar Pakistan, … Continue reading

Posted in Uncategorized | 1 Comment

Markov-State Transition Path Analysis of Electrostatic Channeling

Congrats to Yuanchao on his new paper in J. Phys. Chem.  This was a great collaboration our friends in Shelley Minteer’s group at U. Utah and Alex Dickson of MSU’s Biochemistry and Molecular Biology Dept. Alex helped us analyze pathways for … Continue reading

Posted in papers, Uncategorized | Leave a comment

Yuanchao Liu’s Defense

Congratulations to Yuanchao Liu, who on Thursday defended his dissertation titled “Multi-Scale Simulation of Electrostatic Channeling”. Yuanchao is finishing his Ph.D. in Materials Science and Engineering, and has lead our group in building capabilities in molecular modeling of bio reaction … Continue reading

Posted in Uncategorized | Leave a comment