Describing Inhibitor Specificity for the Amino Acid Transporter LAT1 from Metainference Simulations
K. Hutchinson, D. B. Silva, J. Bohlke, C. Clausen, A. A. Thomas, M. Bonomi, A. Schlessinger
This study uses metainference MD simulations, molecular docking, and experiments to identify critical residues and druggable pockets in LAT1, leading to the discovery of new inhibitors.
bioRxiv · May 3, 2022Biophysics