Faculty News l Fac ty e s Publications : Zhang, H.; Kim, S.; Giese, T.J.; Lee, T-S; Lee, J.; D.M. York, D.M. and Im, W. "CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER" J. Chem. Inf. Model. 2021, 61, 4145–4151. Cao, Y.; Choi, Y.K.; Frank, M.; Woo, H.; Park, S-J ; Yeom, M.S.; Seok, C. and Im, W. "Dynamic Interactions of Fully-glycosylated SARS-CoV-2 Spike Protein with Various Antibodies" J. Chem. Theory Comput. 2021, 17, 6559–6569. Guterres, H.; Park, S-J; Zhang, H. and Im, W. "CHARMM-GUI LBS Finder and Refiner for Ligand-Binding-Site Prediction and Refinement" J. Chem. Inf. Model. 2021, 61, 3744–3751. Aleshin, A.E.; Yao, Y.; Iftikhar, A.; Bobkov, A.A.; Yu, J.; Cadwell, G.; Klein, M.G.; Dong, C.; Bankston, L.A.; Liddington, R.C.; Im, W.; Powis, G.; Marassi, F.M. "Structural Basis for the Association of PLEKHA7 with Membrane-embedded Phosphatidylinositol Lipids" Structure, 2021, 29, 1029-1039.e3. Aiman, S.; Kim, S.; Bae, H.E.; Wang, H.; Nygaard, A.; Uegaki, Y.; Du, Y.; Munk, C.F.; Katsube, S.; Bae, J.; Choi, C.W.; Choi, H-J; Byrne, B.; Gellman, S.H.; Guan, L.; Loland, C.J.; Kobilka, B.K.; Im, W. and Chae, P.S. "Conformationally Flexible Core-bearing Detergents with a Hydrophobic or Hydrophilic Pendant: Effect of Pendant Polarity on Detergent Conformation and Membrane Protein Stability" Acta Biomater., 2021, 128,393-407. Wonpil Im (Continued) Croitoru, A.; Park, S-J.; Kumar, A.; Lee, J.; Im, W.; MacKerell, Jr., A.D. and Aleksandrov, A. "Additive CHARMM36 Force Field for Nonstandard Amino Acids" J. Chem. Theory Comput. 2021, 17, 3554-3570. Dong, C.; Choi, Y.K.; Lee, J.; Zhang, X.F.; Honerkamp-Smith, A.; Widmalm, G.; Lowe-Krentz, L.J. and Im, W. "Structure, Dynamics, and Interactions of GPI-Anchored Human Glypican-1 with Heparan Sulfates in a Membrane" Glycobiology 2021 31, 593-602. Garst, E.; Lee, H.; Das, T.; Bhattacharya, S.; Percher, A.; Wiewiora, R.; Witte, I.; Li, Y.; Peng, T.; Im, W. and Hang, H.C. "Sitespecific Lipidation Enhances IFITM3 Membrane Interactions and Antiviral Activity" ACS Chem. Biol. 2021, 16, 844–856. Feng, S.; Wang, R.; Pastor, R.W.; Klauda, J.B. and Im, W. "Location and Conformational Ensemble of Menaquinone and Menaquinol, and Protein-Lipid Modulations in Archaeal Membranes" J. Phys. Chem. B. 2021, 125, 4714–4725. Zhou, C.; Shi, H.; Zhang, M.; Zhou, L.; Xiao, L.; Feng, S.; Im, W.; Zhou, M.; Zhang, X, and Huang, Y. "Structural Insight into Phospholipid Transport by the MlaFEBD Complex from P. aeruginosa" J. Mol. Biol. 2021, 433, 166986. Choi, Y.K.; Park, S-J; Park, S.; Kim, S.; Kern, N.R.; Lee, J. and Im, W. "CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers" J. Chem. Theory Comput. 2021, 17, 2431-2443. Choi, Y.K.; Cao, Y.; Frank, M.; Woo, H.; Park, S-J; Yeom, M.S.; Croll, T.I.; Seok, C. and Im, W. "Structure, Dynamics, Receptor Binding, and Antibody Binding of Fully-glycosylated Full-length SARS-CoV-2 Spike Protein in a Viral Membrane" J. Chem. Theory Comput. 2021, 17, 2479-2487. Cao, W.; Dong, C.; Kim, S.; Hou, D.; Du, L.; Im, W. and Zhang, X.F. "Biomechanical Characterization of SARS-CoV-2 Spike RBD and human ACE2 Protein-Protein Interaction" Biophys. J. 2021, 120, 1011-1019. Luna, E.; Kim, S.; Gao, Y.; Widmalm, G. and Im, W. "Influences of Vibrio cholerae Lipid A Types on LPS Bilayer Properties" J. Phys. Chem. B. 2021, 125, 2105-2112. Department of Chemistry · Page 9
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