Structure-based Ligand Discovery and Design
Dr. FAN Hao
Principal Investigator
Group Members
Dr. FAN HaoPrincipal Investigator
Dr. VERMA Ravi KumarPostdoctoral Fellow
Dr. LIN FuPostdoctoral Fellow
Dr. HARTONO Yossa DwiPostdoctoral Fellow
Dr. Krishna DeepakPostdoctoral Fellow
Dr. JALADANKI Chaitanya KumarPostdoctoral Fellow
Ms. LO Wing Kwan Catharine ( joint with Dr. Cheng Li's lab )Research Officer
Mr. MASIREVIC Srdjan PhD student
Mr. LIM Jie Han, Kevin PhD student
Mr. Alessandro BARBIERI 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.

More »

Graduate Research Opportunities:


Selected Publications
  1. Krishna Deepak RNV, Abdullah A, Talwar P, Fan H, Ravanan P.
    Identification of FDA-approved drugs as novel allosteric inhibitors of human executioner caspases.
    Proteins. 2018 Sep 8. doi: 10.1002/prot.25601
    PMID: 22411697

  2. Victor Jun Yu Lim, Weina Du, Yu Zong Chen, Hao Fan.
    A benchmarking study on virtual ligand screening against homology models of human GPCRs.
    Proteins (2018) Jul 27. doi: 10.1002/prot.25533. [Epub ahead of print].

  3. Lin Y, Deepak RNVK, Zheng JZ, Fan H, Zheng L.
    A dual substrate-accessing mechanism of a major facilitator superfamily protein facilitates lysophospholipid flipping across the cell membrane..
    J Biol Chem.2018 Oct 29. pii: jbc.RA118.005548. doi: 10.1074/jbc.RA118.005548.
    PMID: 30373772

  4. 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

  5. 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

  6. 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

Feedback Login Site Map