Structure-based Ligand Discovery and Design
Dr. FAN Hao
Principal Investigator
Group Members
Dr. FAN HaoPrincipal Investigator
Dr. LIN FuPostdoctoral Fellow
Dr. HARTONO Yossa DwiPostdoctoral Fellow
Dr. Krishna DeepakPostdoctoral Fellow
Dr. JALADANKI Chaitanya KumarPostdoctoral Fellow
Mr. MASIREVIC Srdjan PhD student
Mr. LIM Jie Han, Kevin PhD student
Research Overview

The broad goal is to develop computational techniques to effectively and accurately model protein-ligand interactions, so as to facilitate ligand discovery in pathway/superfamily/genome scale. A particular focus is the discovery of reagents to modulate proteins in cell signaling pathways such as GPCRs, transporters, and kinases.

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Graduate Research Opportunities:


Selected Publications
  1. Heng Liu, Hee Ryung Kim, R. N. V. Krishna Deepak, Lei Wang, Ka Young Chung, Hao Fan, Zhiyi Wei & Cheng Zhang.
    Orthosteric and allosteric action of the C5a receptor antagonists.
    Nature Structural & Molecular Biology (2018) doi:10.1038/s41594-018-0067-z.

  2. Quek DQ, Nguyen LN, Fan H, Silver DL.
    Structural insights into the transport mechanism of the human sodium-dependent lysophosphatidylcholine transporter Mfsd2a.
    J. Biol. Chem. 2016, 291:9383-9394.
    PMID: 26945070

  3. Rettenmaier TJ, Fan H, Karpiak J, Doak A, Sali A, Shoichet BK, Wells JA.
    Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking.
    J. Med. Chem. 2015, 58:8285-8291.
    PMID: 26443011

  4. Fan H, Hitchcock DS, Almo SC, Sali A, Raushel FM, Shoichet BK.
    Assignment of pterin deaminase activity to an enzyme of unknown function guided by homology modeling and docking.
    J. Am. Chem. Soc. 2013, 135:795-803.
    PMID: 23256477

  5. Fan H, Periole X, Mark AE.
    Mimicking the Action of Folding Chaperones by Hamiltonian Replica-Exchange Molecular Dynamics Simulations: Application in the Refinement of de novo Models.
    Proteins 2012, 80:1744-1754.
    PMID: 22411697

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