Structural Chemistry and Computational Biophysics (Han Sun)



* corresponding authors, # equally contributing authors


[42] Y. Park#; A. L. Baumann#; H. Moon; S. Byrne; M.-A. Kasper; S. Hwang; H. Sun*; M.-H. Baik*; C. P. R. Hackenberger*, “The mechanism behind enhanced reactivity of unsaturated phosphorus(v) electrophiles towards thiols,” Chem. Sci. 2021;12(23): doi:10.1039/D1SC01730F

[41] K. Hendriks, C. Öster, C. Shi, H. Sun, and A. Lange*, “Sodium Ions Do Not Stabilize the Selectivity Filter of a Potassium Channel,” J. Mol. Bio. 2021;433(15): doi:10.1016/j.jmb.2021.167091

[40] Roy,R. N.; Hendriks,K.; Kopec, W.; Abdolvand, S.; Weiss,  K. L.; de Groot, B. L.; Lange, A.; Sun H.; Coates, L*.: Structural plasticity of the selectivity filter in a nonselective ion channel IUCrJ 2021;8(3): doi:10.1107/S205225252100213X

[39 ] Sun, H; Saurí, J.* NMR of natural products. Magn Reson Chem. 2021, 59: 499.: doi:10.1002/mrc.5139

[38] Biedermann, J.; Braunbeck, S.; Plested, A. J. R.* ; Sun H.* Nonselective cation permeation in an AMPA-type glutamate receptor, PNAS, 2021, 118 (8): e2012843118; doi:10.1073/pnas.2012843118



[37] Hauser, A.; Hwang, S.; Sun, H.*; Hackenberger, C.* Combining Free Energy Calculations with Tailored Enzyme Activity Assays to Elucidate Substrate Binding of a Phospho-Lysine Phosphatase, Chem. Sci.2020, 11 (47), 12655-12661. doi:10.1039/D0SC03930F

[36] Qin, S.-Y.; Jiang, Y.; Sun, H.; Liu, H.; Zhang, A.-Q.; Lei, X.* Measurement of Residual Dipolar Couplings of Organic Molecules in Multiple Solvent Systems Using a Liquid-Crystalline-Based Medium, Angew. Chem. Int. Ed.2020, 59 (39), 17097-17103. doi:10.1002/ange.202007243

[35] Li, X.-L.#; Chi, L.-P.#; Navarro-Vázquez, A.; Hwang, S.; Schmieder, P.; Li, X.-M.; Li, X.; Yang, S.-Q.; Lei, X.*; Wang, B.-G.*; Sun, H.* Stereochemical Elucidation of Natural Products from Residual Chemical Shift Anisotropies in a Liquid Crystalline Phase, J. Am. Chem. Soc.2020, 142 (5), 2301-2309. doi:10.1021/jacs.9b10961

[34] Nematian-Ardestani, E; Abd-Wahab, F; Chatelain, F.C.; Sun, H.; Schewe, M.; Baukrowitz, T; Tucker, S.J. Selectivity Filter Instability Dominates the Low Intrinsic Activity of the TWIK-1 K2P K+ Channel, J. Biol. Chem.2020, 295 (2), 610-618. doi:10.1101/735704


[33] Öster, C.#; Hendriks, K.#; Kopec, W.; Chevelkov, V.; Shi, C.; Michl, D.; Lange, S.; Sun, H.; de Groot, B. L.; Lange, A. The Conduction Pathway of Potassium Channels is Water Free under Physiological Conditions, Sci. Adv.2019, 5, eaaw6756. doi:10.1126/sciadv.aaw6756

[32] Liu, C.-P.; Xie, C.-Y.; Zhao, J.-X.; Ji, K.-L.; Lei, X.-X.; Sun, H.*; Lou, L.-G.*; Yue, J.-M.* Dysoxylactam A: A Macrocyclolipopeptide Reverses P-Glycoprotein-Mediated Multidrug Resistance in Cancer Cells, J. Am. Chem. Soc.2019, 141 (17), 6812-6816. doi:10.1021/jacs.9b02259

[31] Schewe, M.#; Sun, H.#; Mert, Ü.; Mackenzie, A.; Pike, A. C. W.; Schulz, F.; Constantin, C.; Vowinkel, K. S.; Conrad, L. J.; Kiper, A. K.; Gonzalez, W.; Musinszki, M.; Tegtmeier, M.; Pryde, D. C.; Belabed, H.; Nazare, M.; de Groot, B. L.; Decher, N.; Fakler, B.; Carpenter, E. P.; Tucker, S. J.; Baukrowitz, T. A Pharmacological Master Key Mechanism that Unlocks the Selectivity Filter Gate in K+ Channels, Science2019, 363 (6429), 875-880. doi:10.1016/j.bpj.2018.11.1635

[30] Yang, M.#; Li, X.#; Wang, J.; Lei, X.; Tang, W.; Li, X.; Sun, H.*; Guo, Y.* Sarcomililate A, an Unusual Diterpenoid with Tricyclo[,16]hexadecane Carbon Skeleton, and Its Potential Biogenetic Precursors from the Hainan Soft Coral Sarcophyton mililatensis, J. Org. Chem. 2019, 84 (5), 2568-2576. doi:10.1021/acs.joc.8b03020

[29] Wu, Q.; Ye, F.; Li, X.; Liang, L.; Sun, J.; Sun, H.; Guo, Y.; Wang, H. Uncommon Polyoxygenated Sesquiterpenoids from South China Sea Soft Coral Lemnalia flava, J. Org. Chem.2019, 84 (6), 3083-3092. doi:10.1021/acs.joc.8b02912

[28] Liu, H.; Chen, P.; Li, X.; Sun, H.; Lei, X. Practical Aspects of Oligopeptide AAKLVFF as an Alignment Medium for the Measurements of Residual Dipolar Coupling of Organic Molecules, Magn. Reson. Chem. 2019, 1-7. doi:10.1002/mrc.4825

[27] Marcinkowski, P.; Hoyer, I.; Specker, E.; Furkert, J.; Rutz, C.; Neuenschwander, M.; Sobottka, S.; Sun, H.; Nazare, M.; Berchner-Pfannschmidt, U.; von Kries, J. P.; Eckstein, A.; Schülein, R.; Krause, G. A New Highly Thyrotropin Receptor-selective Small Molecule Antagonist with Potential for the Treatment of Graves' Orbitopathy, Thyroid 2019, 29 (1), 111-123. doi:10.1089/thy.2018.0349


[26] Geiger, M.; Jagtap, A.; Kaushik, M.; Sun, H.; Stöppler, D.; Sigurdsson, S.; Corzilius, B.; Oschkinat, H. Efficiency of Water-soluble Nitroxide Biradicals for Dynamic Nuclear Polarization in Rotating Solids at 9.4 T: bcTol-M and cyolyl-TOTAPOL as New Polarizing Agents, Chem. - A Eur. J2018, 24 (51), 13485-13494. doi:10.1002/chem.201801251

[25] Shi, C.; He, Y.; Hendriks, K.; de Groot, B. L.; Cai, X.; Tian, C.*; Lange, A.*; Sun, H.* A single NaK channel conformation is not enough for non-selective ion conduction, Nat. Commun.2018, 9 (1), 717. doi:10.1038/s41467-018-03179-y


[24] Lei, X.; Qiu, F.; Sun, H.; Bai, L.; Wang, W. X.; Wang, W.; Xiao, H. A self-assembled oligopeptide as a versatile NMR alignment medium for the measurements of residual dipolar couplings in methanol, Angew. Chem. Int. Ed. 2017, 56 (42), 12857-12861. doi:10.1002/anie.201705123

[23] Sun, H.#; Horatscheck, A.#; Martos, V.; Bartezko, M.; Uhrig, U.; Lentz, D.; Schmieder, P.; Nazaré, M. Direct experimental evidence for halogen-aryl pi interactions in solution from molecular torsion balances, Angew. Chem. Int. Ed. 2017, 56 (23), 6454-6458. doi:10.1002/ange.201700520

[22] Li, G. W.; Cao, J. M.; Zong, W.; Hu, L.; Hu, M. L.; Lei, X.*; Sun, H.*; Tan, R. X.* Helical polyisocyanopeptides as lyotropic liquid crystals for measuring residual dipolar couplings, Chem. - A Eur. J. 2017, 23 (32), 7653-7656. doi:10.1002/chem.201700539

[21] Ma, F. H.; Wang, X.; Chen, J. L.; Wen, X.; Sun, H.*; Su, X. C.* Deciphering the multisite interactions of a protein and its ligand at atomic resolution by using sensitive paramagnetic effects, Chem. - A Eur. J. 2017, 23 (4), 926-934. doi:10.1002/chem.201604393

[20] França, J. A. A.; Navarro-Vázquez, A.; Lei, X.; Sun, H.; Griesinger, C.; Hallwass, F. Complete NMR assignment and conformational analysis of 17-α-ethinylestradiol by using RDCs obtained in grafted graphene oxide, Magn. Reson. Chem.2017, 55 (4), 297-303. doi:10.1002/mrc.4526


[19] Schewe, M.; Nematian-Ardestani, E.; Sun, H.; Musinszki, M.; Cordeiro, S.; Bucci, G.; de Groot, B. L.; Tucker, S. J.; Rapedius, M.; Baukrowitz, T. A non-canonical voltage sensor controls gating in K2P K+ channels, Cell2016, 164 (5), 937-949. doi:10.1016/j.bpj.2015.11.1502

[18] Liu, L. Y.#; Sun, H.#; Griesinger, C.; Liu, J. K. The Use of a Combination of RDC and Chiroptical Spectroscopy for Determination of the Absolute Configuration of Fusariumin A from the Fungus Fusarium sp., Nat. Products Bioprospect.2016, 6 (1), 41-48. doi:10.1007/s13659-015-0084-0

[17] Zong, W.; Li, G. W.; Cao, J. M.; Lei, X.*; Hu, M. L.; Sun, H.*; Griesinger, C.; Tan, R. X.* Liquid Crystals from Polymer Grafted Graphene Oxide as Alignment Medium for Measuring Residual Dipolar Couplings in Pure DMSO, Angew. Chem. Int. Ed.2016, 55 (11), 3690-3693. doi:10.1002/anie.201511435


[16] Wolkenstein, K.#; Sun, H.#; Falk, H.; Griesinger, C. Structure and absolute configuration of Jurassic polyketide-derived spiroborate pigments obtained from microgram quantities, J. Am. Chem. Soc.2015, 137 (42), 13460-13463. doi:10.1021/jacs.5b08191


[15] Lei, X.; Xu, Z.; Sun, H.; Wang, S.; Griesinger, C.; Peng, L.; Gao, C.; Tan, R. X. Graphene oxide liquid crystals as a versatile and tunable alignment medium for the measurement of residual dipolar couplings in organic solvents, J. Am. Chem. Soc.2014, 136 (32), 11280-11283. doi:10.1021/ja506074a

[14] Schmidt, M.; Reinscheid, F.; Sun, H.; Abromeit, H.; Scriba, G. K. E.; Sönnichsen, F. D.; John, M.; Reinscheid, U. M. Hidden Flexibility of Strychnine, Eur. J. Org. Chem.2014, 2014 (6), 1147-1150. doi:10.1002/ejoc.201301760


[13] Talontsi, F. M.; Dittrich, B.; Schüffler, A.; Sun, H.; Laatsch, H. Epicoccolides: Antimicrobial and Antifungal Polyketides from an Endophytic Fungus Epicoccum sp. Associated with Theobroma cacao, Eur. J. Org. Chem.2013, 2013 (15), 3174-3180. doi:10.1002/ejoc.201300146

[12] Shou, Q.; Sun, H.; Banbury, L. K.; Lambley, E. H.; Renshaw, D. E.; Griesinger, C.; Griesser, H. J.; Wohlmuth, H. Pilidiostigmin, a Novel Bioactive Dimeric Acylphloroglucinol Derivative Isolated from Pilidiostigma glabrum, Tetrahedron Lett.2013, 54 (14), 1853-1856. doi:10.1016/j.tetlet.2013.01.107

[11] Qi, Z.; Wu, C.; Malo de Molina, P.; Sun, H.; Schulz, A.; Griesinger, C.; Gradzielski, M.; Haag, R.; Ansorge-Schumacher, M. B.; Schalley, C. A. Fibrous Networks with Incorporated Macrocycles: A Chiral Stimuli-Responsive Supramolecular Supergelator and its Application to Biocatalysis in Organic Media, Chem. - A Eur. J.2013, 19 (31), 10150-10159. doi:10.1002/chem.201300193


[10] Whitson, E. L.; Sun, H.; Thomas, C. L.; Henrich, C. J.; Sayers, T. J.; McMahon, J. B.; Griesinger, C.; McKee, T. C. Synergistic TRAIL Sensitizers from Barleria alluaudii and Diospyros maritima, J. Nat. Prod.2012, 75 (3), 394-399. doi: 10.1055/s-0032-1321295

[9] Schmidt, M.; Sun, H.; Rogne, P.; Scriba, G. K. E.; Griesinger, C.; Kuhn, L. T.; Reinscheid, U. M. Determining the Absolute Configuration of (+)-Mefloquine HCl, the Side-Effect-Reducing Enantiomer of the Antimalaria Drug Lariam, J. Am. Chem. Soc.2012, 134 (6), 3080-3083. doi:10.1021/ja209050k

[8] Ge, H. M.#; Sun, H.#; Jiang, N.; Qin, Y. H.; Dou, H.; Yan, T.; Hou, Y. Y.; Griesinger, C.; Tan, R. X. Relative and Absolute Configuration of Vatiparol (1 mg), a Novel Anti-inflammatory Polyphenol, Chem. - A Eur. J.2012, 18 (17), 5213-5221. doi:10.1002/chem.201104078

[7] Schmidt, M.; Sun, H.; Leonov, A.; Griesinger, C.; Reinscheid, U. M. Chiral Discrimination of Amines by Anisotropic NMR Parameters Using Chiral Polyacrylamide Based Gels, Magn. Reson. Chem.2012, 50 (S1), S38-S44. doi: 10.1002/mrc.3886

[6] Lange, A.#; Sun, H.#; Pilger, J.#; Reinscheid, U. M.; Gross, H. Predicting the Structure of Cyclic Lipopeptides by Bioinformatics: Structure Revision of Arthrofactin, ChemBioChem2012, 13 (18), 2671-2675. doi:10.1002/cbic.201200532


[5] Pérez-Balado, C.; Sun, H.; Griesinger, C.; de Lera, Á. R.; Navarro-Vázquez, A. Residual Dipolar Coupling Enhanced NMR and Chiroptics: A Powerful Combination for the Complete Elucidation of Symmetrical Small Molecules, Chem. - A Eur. J.2011, 17 (43), 11983-11986. doi:10.1002/chem.201101385

[4] Hallwass, F.; Schmidt, M.; Sun, H.; Mazur, A.; Kummerlöwe, G.; Luy, B.; Navarro-Vázquez, A.; Griesinger, C.; Reinscheid, U. M. Residual Chemical Shift Anisotropy (RCSA): A Tool for the Analysis of the Configuration of Small Molecules, Angew. Chem. Int. Ed.2011, 50 (40), 9487-9490. doi:10.1002/ange.201101784

[3] Sun, H.; Reinscheid, U. M.; Whitson, E. L.; d’Auvergne, E. J.; Ireland, C. M.; Navarro-Vázquez, A.; Griesinger, C. Challenge of Large-Scale Motion for Residual Dipolar Coupling Based Analysis of Configuration: The Case of Fibrosterol Sulfate A, J. Am. Chem. Soc.2011, 133 (37), 14629-14636. doi:10.1021/ja205295q

[2] Sun, H.; d’Auvergne, E. J.; Reinscheid, U. M.; Carlos Dias, L.; Kleber Z. Andrade, C.; Oliveira Rocha, R.; Griesinger, C. Bijvoet in Solution Reveals Unexpected Stereoselectivity in a Michael Addition, Chem. - A Eur. J.2011, 17 (6), 1811-1817. doi:10.1002/chem.201002520


[1] Sun, H.; Dinan, L.; Lafont, R.; Suksamrarn, A.; Griesinger, C.; Reinscheid, U.; Lapenna, S. Absolute Configuration and Docking Study of Canescensterone, a Potent Phytoecdysteroid, with Non-Lepidopteran Ecdysteroid Receptor Selectivity, Eur. J. Org. Chem.2010, 2010 (30), 5791-5799. doi:10.1002/ejoc.201000366



[1] Gil, R. R.; Griesinger, C.; Navarro-Vázquez, A.; Sun, H. Structural Elucidation of Small Organic Molecules Assisted by NMR in Aligned Media, Structure Elucidation in Organic Chemistry; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2014

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