Research Unit

Han Sun

Structural Chemistry and Computational Biophysics


Our group studies the structure of drug-like molecules and characterizes their interactions with proteins. We apply a variety of experimental and computational methods including NMR spectroscopy and molecular dynamics simulations.


Our research interests are the development and application of molecular modelling and molecular dynamics simulations together with other cheminformatic and bioinformatic tools with the aim of designing novel bioactive molecules and characterizing their interactions with biological targets. Furthermore, we seek to develop a better understanding of the biophysical principles of membrane proteins, with a special focus on ion channels.


Research Interests

Our research interests focus on the development and application of molecular modelling, molecular dynamics simulations together with other chem- and bioinformatic tools for designing novel bioactive molecules, and the characterization of their interactions with biological targets. On the experimental side, we are actively involved in the development of novel NMR-based methods for studying structure and stereochemistry of challenging natural products and drug-like molecules, which is still one of the major bottlenecks in drug discovery.


  • Proton Permeation Pathway and Ion Selectivity of Viroporins Investigated by Atomistic Molecular Dynamics Simulations: SFB1078, 2021-2024.
  • Ion Selectivity and Conduction Mechanism of Cation Channels Investigated by Molecular Dynamics Simulations and Solid-State NMR Spectroscopy: Together with Prof. Adam Lange (FMP), Prof. Bert de Groot and Dr. Wojciech Kopec (Max Planck Institute for Biophysical Chemistry, Göttingen) within the program Leibniz-Kooperative Exzellenz, 2021-2023.
  • Dynamics of ion permeation in AMPA receptors: Together with Dr. Andrew Plested (FMP) in a project within Forschergruppe 2518, 2017-2020.
  • Stereochemistry and RDC analysis: Together with Prof. Michael Reggelin (TU Darmstadt) and Prof. Xinxiang Lei (South-Central University for Nationalities, China) in a joint German-Sino research project (GZ1289), 2017-2019.
  • Stipend of the Christiane Nüsslein-Volhard Foundation, 2018-2019.
  • Investigation of the local electric field and functional dynamics in enzymatic processes by MD simulations: Together with Dr. Tillmann Utesch in a project within the Excellence Cluster UniSysCat (Unifying Systems in Catalysis), 2019-2022.
  • New materials and strategies for NMR based structural elucidation of organic molecules: DFG/CAPES, 2019-2021.
  • Ion Permeation in Potassium Selective and Non-selective Cation Channels: Together with Prof. Andrew Plested (FMP/Humboldt University) in a project within Forschergruppe 2518, 2020-2023.

Contact Office

Dajana Baudach

Secretary, Sun Group,
Secretary Nazaré Group

Research Section

Chemical Biology