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Contact information |
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Education
PhD Chemistry, University of California, Davis, 2019.
BS Chemistry, University of California, Davis, 2012.
Research
Computational chemistry, medicinal chemistry, and machine learning. I develop machine-learning models - 3D convolutional neural networks - for docking-pose classification to enable improved high-throughput virtual screening. I also generate atomistic-resolution protein structural models and dock small molecules to these models to understand molecular mechanisms of action. I'm also interested in structure/ligand-based drug design.
Publications
Rivera, A.; Nasburg, J.; Shim, H.; Shmukler, B.; Kitten, J.; Wohlgemuth, J.; Dlott, J.; Snyder, L.; Brugnara, C.; Wulff, H.; Alper, S., The erythroid K-Cl cotransport inhibitor [(Dihydroindenyl)oxy]acetic acid (DIOA) blocks erythroid Ca2+-activated K+ channel KCNN4. American Journal of Physiology-Cell Physiology, 2022 Sep 1;323(3):C694- C705.
Shim H, Kim H, Allen J, Wulff H. Pose Classification using 3D Atomic Structure-Based Neural Networks Applied to Ion Channel-Ligand Docking. To appear in ACS J Chem Inf Model, 2022, 10.1021/acs.jcim.1c01510.
Brown, B. M.; Shim, H.; Christophersen, P.; Wulff, H., Pharmacology of Small- and Intermediate-Conductance Ca2+-Activated K+ Channels. Annual Reviews in Pharmacology , 2020, Jan 6;60:219-240.
Ong,S.; Ng,A.; Ng,X.; Zhuang,Z.; Wong,B.; Prasannan,P.; Kok,Y.; Bi,X.; Shim,H.; Wulff,H.; Chandy,K.G.; Verma,N., Extracellular K+ Dampens T Cell Functions: Implications for Immune Suppression in the Tumor Microenvironment. Bioelectricity, 2019, 1:3, 169-179
Shim, H.; Brown, B. M.; Singh, L.; Singh, V.; Fettinger, J. C.; Yarov-Yarovoy, V.; Wulff, H. The trials and tribulations of structure assisted design of KCa channel activators. Frontiers in Pharmacology, 2019, Sep 20;10:972
Brown, B. M.; Shim, H.; Zhang, M.; Yarov-Yarovoy, V.; Wulff, H. Structural Determinants for the Selectivity of the Positive KCa3.1 Gating Modulator 5-Methylnaphtho[2,1- d]oxazol-2-amine (SKA-121). Molecular Pharmacology 2017, 92 (4), 469-480.
Brown, B. M.; Shim, H.; Wulff, H. Are there superagonists for calcium-activated potassium channels? Channels (Austin) 2017, 11 (6), 504- 506.