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

Helgi Ingolfsson | 18-ERD-035

Executive Summary

We will apply 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 national efforts in chemical and biological countermeasures.

Publications and Presentations

Zhang, M., et al., 2018. "Fluorinated Alcohols' Effects on Lipid Bilayer Properties." Biophysical Journal 115(4). 679–689. doi: 10.1016/j.bpj.2018.07.01. LLNL-JRNL-744560.