ABCG2 is a membrane transporter regulating the absorption and distribution of over 200 chemical toxins and drugs in the human body. Being able to recognize and transport a wide range of molecules, including a diverse array of chemotherapeutic agents, ABCG2 is one of the main contributors to multidrug resistance in cancer cells. In collaboration with Schuetz lab at St. Jude Children's Research Hospital, and using molecular simulations with NAMD and analyzed by VMD, we showed how a single-point mutation in ABCG2 found in tumor cells cannot complete its transport activity. Our simulations show that formation of a salt-bridge at a critical region due to the mutation may lock the transporter in one structure, thereby preventing it from undergoing conformational changes that are needed for transport. Read more in Drug Resistance Updates.
The Future of Biomolecular Modeling
A 2015 TCBG Symposium brought together scientists from across the Midwest to brainstorm about what's on the horizon for computational modeling. See a summary of what these experts foresee.
Read more
VMD Illuminated
The software program VMD is a visualization and analysis tool that goes where no microscope can. Trace the trajectory of its development over the last two decades. By Lisa Pollack.
Read more
Announcements
Electrified PeptidesResearch Programmer PositionAI and Molecular Sciences2024 Computational Biophysics Workshop
Seminars
Remembering Klaus Schulten
Recent Publications All Publications
- WSB1/2 target chromatin-bound lysine-methylated RelA for proteasomal degradation and NF-κB termination. Nucleic Acids Res., gkae161. 2024.
- Tumor-acquired somatic mutation affects conformation to abolish ABCG2-mediated drug resistance. Drug Resist. Updat., 73:101066. 2024.
- A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture. Commun. Chem., 7:21. 2024.
- The carboxy terminus causes interfacial assembly of oleate hydratase on a membrane bilayer. J. Biol. Chem., 105627. 2024.
- Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter. Nat. Commun., 14:7184. 2023.
- Myr-Arf1 conformational flexibility at the membrane surface sheds light on the interactions with ArfGAP ASAP1. Nat. Commun., 14:7570. 2023.
- Application Experiences on a GPU-Accelerated Arm-based HPC Testbed. Association for Computing Machinery, HPC Asia '23 Workshops. 2023.
Highly Cited
Structural determinants of MscL gating studied by molecular dynamics simulations. Biophysical Journal, 80:2074-2081, 2001.
Click here for other highly cited papers
Click here for other highly cited papers