An Experimentally Validated Synergistic Membrane Model

Timothy Carpenter | 21-ERD-047

Executive Summary

We will expand a cutting-edge, biomolecular, multiscale, machine-learning simulation capability and integrate it with precision biological experiments to explore the behavior of membrane-embedded proteins. This research will allow deeper understanding of protein-lipid complexes and enable advances in biosecurity and therapeutic development.

Publications, Presentations, and Patents

Laurence, Matthew J., Timothy S. Carpenter, Ted A. Laurence, Matthew A. Coleman, Megan Shelby, and Chao Liu. "Biophysical Characterization of Membrane Proteins Embedded in Nanodiscs Using Fluorescence Correlation Spectroscopy." Membranes 12, no. 4 (2022): 392. LLNL-JRNL-836103

Borges-Araújo, Luís, Ana Borges-Araújo, Tugba Ozturk, Daniel P. Ramirez-Echemendia, Balázs Fábián, Timothy S. Carpenter, Sebastian Thallmair, et al. "Martini 3 Coarse-Grained Force Field for cholesterol." J. Chem. Theory Comput. 2023, 19, 20, 7387–7404. 2023.  LLNL-JRNL-854111.