A Computational Approach to Improve Prediction of Off-Target Drug Binding Using Membrane Bilayer Effects

Helgi Ingolfsson | 18-ERD-035

Executive Summary

We are applying machine learning algorithms to biomolecular dynamics simulations to design a computational capability for screening candidate drugs for off-target effects involving the disruption of cell membrane protein functions. This capability will improve the speed and quality of new drug development and support the nation’s chemical and biological countermeasure efforts.

Publications, Presentations, Etc.

Sun, D., et al. 2019. "Molecular Mechanism for Gramicidin Dimerization and Dissociation in Bilayers of Different Thickness." Biophysical Journal 117(10): 1831-1844. doi: 10.1016/j.bpj.2019.09.044. LLNL-JRNL-768282.