Han Sun

Profil

Wir nutzen integrierte computerbasierte und experimentelle Ansätze, um Mechanismen des Membrantransports im Detail zu verstehen und somit pharmakologisch in relevante Krankheitsprozesse eingreifen zu können.

Research activities

Our research focuses on understanding membrane transport mechanisms at the atomistic scale and rationally designing tool compounds for pharmacological intervention. Biological membranes serve as central barriers that separate the extracellular and intracellular environments, as well as the major compartments within cells. Understanding how ions, substrates, drugs, and delivery systems move across these membranes is not only crucial for elucidating physiological processes and disease mechanisms but also essential for developing drug-like molecules and improving drug delivery strategies. On the theoretical side, our group develops and applies advanced molecular modeling techniques, state-of-the-art molecular dynamics (MD), quantum mechanics/molecular mechanics (QM/MM) simulations, and machine learning. Experimentally, we develop novel solution NMR-based methods to probe the conformational dynamics and molecular interactions of both organic molecules and biomolecules.

[Translate to Deutsch:] K+ permeation in NaK channel. DOI: doi.org/10.1038/s41467-018-03179-y

[Translate to Deutsch:] K+ permeation GluA2 AMPA receptor. DOI: doi.org/10.1073/pnas.201284311.

Projects

Structural and functional characterization of small-molec
Structural characterization of ligand binding is an essential process in structure-based drug design

Permeation and gating of ion channels
By using molecular dynamics (MD) based computational simulations we aim to understand how the ions pass through the channels.

Figure 3. Thermodynamic cycle employed in the relative free energy calculations.

Free energy calculations for drug design

Non-bonded interactions for protein-ligand binding

Figure 5. Schematic representation of the stereochemical elucidation of Sarcomililate A using RDC-enhanced NMR analysis.

Structure and stereochemistry of natural products

Database of Available Chemical Substances

Publications

Papers and Reviews
Find a list of our Publications

Funding

Rational design of bioactive and cell-penetrating peptides with enhanced cellular transport and uptake properties, Graduate School "SynPepBio", 2023-2028.
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.