Publikationen

2025

Benndorf, K., Enke, U., Tewari, D., Kusch, J., Liu, H., Sun, H., Schmauder, R., & Sattler, C. (2025)
Subunit-specific conductance of single homomeric and heteromeric HCN pacemaker channels at femtosiemens resolution. Proc. Natl. Acad. Sci. U.S.A. 122, e2422533122

Hall, P.R., Jouen-Tachoire, T., Schewe, M., Proks, P., Baukrowitz, T., Carpenter, E.P., Newstead, S., Rödström, K.E.J., & Tucker, S.J. (2025) Structures of TASK-1 and TASK-3 K2P channels provide insight into their gating and dysfunction in disease.
Structure (London, England : 1993), 33, 115–122.e4

2024

Neelsen, L. C., Riel, E. B., Rinne, S., Schmid, F. R., Jurs, B. C., Bedoya, M., Langer, J. P., Eymsh, B., Kiper, A. K., Cordeiro, S., Decher, N., Baukrowitz, T., and Schewe, M. (2024)
Ion occupancy of the selectivity filter controls opening of a cytoplasmic gate in the K(2P) channel TALK-2.
Nat Commun, 15, 7545

Dmitrieva, N., Gholami, S., Alleva, C., Carloni, P., Alfonso-Prieto, M., and Fahlke, C. (2024)
Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters.
Embo J. 43, 6740 - 6765

Mironenko, A., de Groot, B.L., and Kopec, W. (2024)
Selectivity filter mutations shift ion permeation mechanism in potassium channels.
PNAS Nexus 3, pgae272

Rödström, K.E.J., Cloake, A., Sörmann, J., Baronina, A., Smith, K.H.M., Pike, A.C.W., Ang, J., Proks, P., Schewe, M., Holland-Kaye, I., Bushell, SR., Elliott, J., Pardon, E., Baukrowitz, T., Owens, R.J., Newstead, S., Steyaert, J., Carpenter, E.P., and Tucker, S.J. (2024)
Extracellular modulation of TREK-2 activity with nanobodies provides insight into the mechanisms of K2P channel regulation.
Nat. Commun. 15, 4173

Maleeva, G., Nin-Hill, A., Wirth, U., Rustler, K., Ranucci, M., Opar, E., Rovira, C., Bregestovski, P., Zeilhofer, H.U., König, B., Alfonso-Prieto, M. and Gorostiza P. (2024)
Light-activated agonist-potentiator of GABAA receptors for reversible neuroinhibition in wildtype mice.
J. Am. Chem. Soc. 146, 28822–28831

Antalík, A., Levy, A., Kvedaravičiūtė, S., Johnson, S.K., Carrasco-Busturia, D., Raghavan, B., Mouvet, F., Acocella, A., Das, S., Gavini, V., Mandelli, D., Ippoliti, E., Meloni, S., Carloni, P., Rothlisberger, U., and Olsen, J. M. H. (2024)
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations.
J. Chem. Phys. 161, 022501

Korn, T., Hansen, U. P., Gabriel, T. S., Rauh, O., Drexler, N., and Schroeder, I. (2024)
Binding kinetics of quaternary ammonium ions in Kcv potassium channels.
Channels (Austin, Tex.), 18, 2402749

Türkaydin, B., Schewe, M., Riel, E. B., Schulz, F., Biedermann, J., Baukrowitz, T., and Sun, H. (2024)
Atomistic mechanism of coupling between cytosolic sensor domain and selectivity filter in TREK K2P channels.
Nat Commun. 15, 4628

Pirona, L., Ballabio, F., Alfonso-Prieto, M., and Capelli, R. (2024)
Calcium-driven in silico inactivation of a human olfactory receptor.
J. Chem Inf. Model. 64, 2971–2978

Kuschke, S., Thon, S., Sattler, C., Schwabe, T., Benndorf, K., and Schmauder, R. (2024)
cAMP binding to closed pacemaker ion channels is cooperative.
Proc. Natl. Acad. Sci. U. S. A. 121, e2315132121

2023

Benndorf, K. and Schulz, E. (2023)
Identifiability of equilibrium constants for receptors with two to five binding sites.
J. Gen. Physiol. 155, e202313423

Schmauder, R., Eick, T., Schulz, E., Sammler, G., Voigt, E., Mayer, G., Ginter, H., Ditze, G., and Benndorf, K. (2023)
Fast functional mapping of ligand-gated ion channels.
Commun. Biol. 6, 1003

Suslova, M., Kortzak, D., Machtens, J.P., Kovermann, P., and Fahlke, C. (2023)
Apo state pore opening as functional basis of increased EAAT anion channel activity in episodic ataxia 6.
Front. Physiol. 14, 1147216

Alfonso-Prieto, M. and Capelli, R. (2023)

Machine Learning-Based Modeling of Olfactory Receptors in Their Inactive State: Human OR51E2 as a Case Study.

J. Chem Inf. Model. 63, 2911-2917

Kolen, B., Borghans, B., Kortzak, D., Lugo, V., Hannack, C., Guzman, R.E., Ullah, G., and Fahlke, C. (2023)

Vesicular glutamate transporters are H+-anion exchangers that operate at variable stoichiometry.

Nat. Commun. 14, 2723

Kopec, W., Thomson, A.S., de Groot, B.L., and Rothberg, B.S. (2023)

Interactions between selectivity filter and pore helix control filter gating in the MthK channel.

J. Gen. Physiol. 155, e202213166

Kostritskii, A.Y. and Machtens, J.P. (2023)

Domain- and state-specific shape of the electric field tunes voltage sensing in voltage-gated sodium channels.

Biophys. J. 122, 1807-1821

Minniberger, S., Abdolvand, S., Braunbeck, S., Sun, H., and Plested, A.J.R. (2023)

Asymmetry and Ion Selectivity Properties of Bacterial Channel NaK Mutants Derived from Ionotropic Glutamate Receptors.

J. Mol. Biol. 435, 167970

Schackert, F.K., Biedermann, J., Abdolvand, S., Minniberger, S., Song, C., Plested, A.J.R., Carloni, P., and Sun, H. (2023)

Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel.

J. Chem Inf. Model. 63, 1293-1300

Schroeter, C.B., Nelke, C., Schewe, M., Spohler, L., Herrmann, A.M., Müntefering, T., Huntemann, N., Kuzikov, M., Gribbon, P., Albrecht, S., Bock, S., Hundehege, P., Neelsen, LC., Baukrowitz, T., Seebohm, G., Wünsch, B., Bittner, S., Ruck, T., Budde, T., and Meuth, S.G. (2023)

Validation of TREK1 ion channel activators as an immunomodulatory and neuroprotective strategy in neuroinflammation.

Biol. Chem. 404, 355-375

Suslova, M., Kortzak, D., Machtens, J.P., Kovermann, P., and Fahlke, C. (2023)

Apo state pore opening as functional basis of increased EAAT anion channel activity in episodic ataxia 6.

Front. Physiol. 14, 1147216

Zhang, J., Song, D., Schackert, F. K., Li, J., Xiang, S., Tian, C., Gong, W., Carloni, P., Alfonso-Prieto, M., and Shi, C. (2023)

Fluoride permeation mechanism of the Fluc channel in liposomes revealed by solid-state NMR.

Sci. Adv. 9, eadg9709

2022

Alleva, C., Machtens, J.P., Kortzak, D., Weyand, I., and Fahlke, C. (2022)

Molecular Basis of Coupled Transport and Anion Conduction in Excitatory Amino Acid Transporters.

Neurochem. Res. 47, 9-22

Benndorf, K., Eick, T., Sattler, C., Schmauder, R., and Schulz, E. (2022)

A strategy for determining the equilibrium constants for heteromeric ion channels in a complex model.

J. Gen. Physiol. 154, e202113041

Bondar, A.N. and Alfonso-Prieto, M. (2022)

Hydrogen-bond networks for proton couplings in G-Protein coupled receptors.

Front. Physics 10, 963716

Kondapuram, M., Frieg, B., Yüksel, S., Schwabe, T., Sattler, C., Lelle, M., Schweinitz, A., Schmauder, R., Benndorf, K., Gohlke, H., and Kusch, J. (2022)

Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels.

Commun. Biol. 5, 430

Münch, J.L., Paul, F., Schmauder, R., and Benndorf, K. (2022)

Bayesian inference of kinetic schemes for ion channels by Kalman filtering.

eLife 11, e62714

Öster, C., Movellan, K.T., Goold, B., Hendriks, K., Lange, S., Becker, S., de Groot, B.L., Kopec, W., Andreas, L.B., and Lange, A. (2022)

Direct Detection of Bound Ammonium Ions in the Selectivity Filter of Ion Channels by Solid-State NMR.

J. Am. Chem. Soc. 144, 4147-4157

Rauh, O., Opper, J., Sturm, M., Drexler, N., Scheub, D.D., Hansen, U.P., Thiel, G., and Schröder, I. (2022)

Role of Ion Distribution and Energy Barriers for Concerted Motion of Subunits in Selectivity Filter Gating of a K+ Channel.

J. Mol. Biol. 434, 167522

Schirmeyer, J., Eick, T., Schulz, E., Hummert, S., Sattler, C., Schmauder, R., and Benndorf, K. (2022)

Subunit promotion energies for channel opening in heterotetrameric olfactory CNG channels.

PLoS Comput. Biol. 18, e1010376

Sörmann, J., Schewe, M., Proks, P., Jouen-Tachoire, T., Rao, S., Riel, E.B., Agre, K.E., Begtrup, A., Dean, J., Descartes, M., Fischer, J., Gardham, A., Lahner, C., Mark, P.R., Muppidi, S., Pichurin, P.N., Porrmann, J., Schallner, J., Smith, K., Straub, V., Vasudevan, P., Willaert, R., Carpenter, E.P., Rödström, K.E.J., Hahn, M.G., Müller, T., Baukrowitz, T., Hurles, M.E., Wright, C.F., and Tucker, S.J. (2022)

Gain-of-function mutations in KCNK3 cause a developmental disorder with sleep apnea.

Nature Genet. 54, 1534-1543

Yüksel, S., Bonus, M., Schwabe, T., Pfleger, C., Zimmer, T., Enke, U., Sass, I., Gohlke, H., Benndorf, K., and Kusch, J. (2022)

Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts.

Front. Physiol. 13, 895324

2021

Biedermann, J., Braunbeck, S., Plested, A.J.R., and Sun, H. (2021)

Nonselective cation permeation in an AMPA-type glutamate receptor.

Proc. Natl. Acad. Sci. U. S. A. 118, e2012843118

Bolnykh, V., Rossetti, G., Rothlisberger, U., and Carloni, P. (2021)

Expanding the boundaries of ligand-target modeling by exascale calculations.

Wiley Interdiscip. Rev.-Comput. Mol. Sci. 11, e1535

Chang, W.W., Matt, A.S., Schewe, M., Musinszki, M., Grussel, S., Brandenburg, J., Garfield, D., Bleich, M., Baukrowitz, T., and Hu, M.Y. (2021)

An otopetrin family proton channel promotes cellular acid efflux critical for biomineralization in a marine calcifier.

Proc. Natl. Acad. Sci. U. S. A. 118, e2101378118

Chiariello, M.G., Alfonso-Prieto, M., Ippoliti, E., Fahlke, C., and Carloni, P. (2021)

Mechanisms Underlying Proton Release in CLC-type F-/H+ Antiporters.

J. Phys. Chem. Lett. 12, 4415-4420

Gabriel, T.S., Hansen, U.P., Urban, M., Drexler, N., Winterstein, T., Rauh, O., Thiel, G., Kast, S.M., and Schroeder, I. (2021)

Asymmetric Interplay Between K+ and Blocker and Atomistic Parameters From Physiological Experiments Quantify K+ Channel Blocker Release.

Front. Physiol. 12, 737834

Hendriks, K., Öster, C., Shi, C.W., Sun, H., and Lange, A. (2021)

Sodium Ions Do Not Stabilize the Selectivity Filter of a Potassium Channel.

J. Mol. Biol. 433, 167091

Kostritskii, A.Y., Alleva, C., Cönen, S., and Machtens, J.P. (2021)

g_elpot: A Tool for Quantifying Biomolecular Electrostatics from Molecular Dynamics Trajectories.

J. Chem. Theory Comput. 17, 3157-3167

Kostritskii, A.Y. and Machtens, J.P. (2021)

Molecular mechanisms of ion conduction and ion selectivity in TMEM16 lipid scramblases.

Nat. Commun. 12, 2826

Mironenko, A., Zachariae, U., de Groot, B.L., and Kopec, W. (2021)

The Persistent Question of Potassium Channel Permeation Mechanisms.

J. Mol. Biol. 433, 167002

Moe-Lange, J., Gappel, N.M., Machado, M., Wudick, M.M., Sies, C.S.A., Schott-Verdugo, S.N., Bonus, M., Mishra, S., Hartwig, T., Bezrutczyk, M., Basu, D., Farmer, E.E., Gohlke, H., Malkovskiy, A., Haswell, E.S., Lercher, M.J., Ehrhardt, D.W., Frommer, W.B., and Kleist, T.J. (2021)

Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling.

Sci. Adv. 7, eabg4298

Navarro-Retamal, C., Schott-Verdugo, S., Gohlke, H., and Dreyer, I. (2021)

Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway.

Int. J. Mol. Sci. 22, 10345

Nin-Hill, A., Mueller, N.P.F., Molteni, C., Rovira, C., and Alfonso-Prieto, M. (2021)

Photopharmacology of Ion Channels through the Light of the Computational Microscope.

Int. J. Mol. Sci. 22, 12072

Pampaloni, N.P., Riva, I., Carbone, A.L., and Plested, A.J.R. (2021)

Slow AMPA receptors in hippocampal principal cells.

Cell Rep. 36, 109496

Pfleger, C., Kusch, J., Kondapuram, M., Schwabe, T., Sattler, C., Benndorf, K., and Gohlke, H. (2021)

Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels.

Biophys. J. 120, 950-963

Prescher, M., Bonus, M., Stindt, J., Keitel-Anselmino, V., Smits, S.H.J., Gohlke, H., and Schmitt, L. (2021)

Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4.

Structure 29, 1144-1155

Proks, P., Schewe, M., Conrad, L.J., Rao, S.L., Rathje, K., Rödström, K.E.J., Carpenter, E.P., Baukrowitz, T., and Tucker, S.J. (2021)

Norfluoxetine inhibits TREK-2 K2P channels by multiple mechanisms including state-independent effects on the selectivity filter gate.

J. Gen. Physiol. 153, e202012812

Riel, E.B., Juers, B.C., Cordeiro, S., Musinszki, M., Schewe, M., and Baukrowitz, T. (2021)

The versatile regulation of K-2P channels by polyanionic lipids of the phosphoinositide and fatty acid metabolism.

J. Gen. Physiol. 154, e202112989

Rizzi, A., Carloni, P., and Parrinello, M. (2021)

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials.

J. Phys. Chem. Lett. 12, 9449-9454

Roy, R.N., Hendriks, K., Kopec, W., Abdolvand, S., Weiss, K.L., de Groot, B.L., Lange, A., Sun, H., and Coates, L. (2021)

Structural plasticity of the selectivity filter in a nonselective ion channel.

IUCrJ 8, 421-430

Schirmeyer, J., Hummert, S., Eick, T., Schulz, E., Schwabe, T., Ehrlich, G., Kukaj, T., Wiegand, M., Sattler, C., Schmauder, R., Zimmer, T., Kosmalla, N., Munch, J., Bonus, M., Gohlke, H., and Benndorf, K. (2021)

Thermodynamic profile of mutual subunit control in a heteromeric receptor.

Proc. Natl. Acad. Sci. U. S. A. 118, e2100469118

Winterstein, L.M., Kukovetz, K., Hansen, U.P., Schröder, I., Van Etten, J.L., Moroni, A., Thiel, G., and Rauh, O. (2021)

Distinct lipid bilayer compositions have general and protein-specific effects on K+ channel function.

J. Gen. Physiol. 153, e202012731

2020

Alberione, M.P., Moeller, R., Kirui, J., Ginkel, C., Doepke, M., Stroh, L.J., Machtens, J.P., Pietschmann, T., and Gerold, G. (2020)

Single-nucleotide variants in human CD81 influence hepatitis C virus infection of hepatoma cells.

Med. Microbiol. Immunol. 209, 499-514

Alleva, C., Kovalev, K., Astashkin, R., Berndt, M.I., Baeken, C., Balandin, T., Gordeliy, V., Fahlke, C., and Machtens, J.P. (2020)

Na+-dependent gate dynamics and electrostatic attraction ensure substrate coupling in glutamate transporters.

Sci. Adv. 6, eaba9854

Bolnykh, V., Olsen, J.M.H., Meloni, S., Bircher, M.P., Ippoliti, E., Carloni, P., and Rothlisberger, U. (2020)

MiMiC: Multiscale Modeling in Computational Chemistry.

Front. Mol. Biosci. 7, 45

Bolnykh, V., Rothlisberger, U., and Carloni, P. (2020)

Biomolecular Simulation: a Perspective from High Performance Computing.

Isr. J. Chem. 60, 694-704

Chiariello, M.G., Bolnykh, V., Ippoliti, E., Meloni, S., Olsen, J.M.H., Beck, T., Rothlisberger, U., Fahlke, C., and Carloni, P. (2020)

Molecular Basis of CLC Antiporter Inhibition by Fluoride.

J. Am. Chem. Soc. 142, 7254-7258

Kolen, B., Kortzak, D., Franzen, A., Fahlke, C. (2020)

An amino-terminal point mutation increases EAAT2 anion currents without affecting glutamate transport rates.

J. Biol. Chem. 295, 14936-14947

Kopec, W., Żak, A., Jamróz, D., Nakahata, R., Yusa, S.I., Gapsys, V., and Kepczynski, M. (2020)

Polycation-Anionic Lipid Membrane Interactions.

Langmuir 36, 12435-12450

Langan, PS., Vandavasi, V.G., Kopec, W., Sullivan, B., Afonne, P.V., Weiss, K.L., de Groot, B.L., and Coates, L. (2020)

The Structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation.

IUCrJ 7, 835-843

Lelle, M., Otte, M., Bonus, M., Gohlke, H., and Benndorf, K. (2020)

Fluorophore-Labeled Cyclic Nucleotides as Potent Agonists of Cyclic Nucleotide-Regulated Ion Channels.

ChemBioChem 21, 2311-2320

Nematian-Ardestani, E., Abd-Wahab, F., Chatelain, F.C., Sun, H., Schewe, M., Baukrowitz, T., and Tucker, S.J. (2020)

Selectivity filter instability dominates the low intrinsic activity of the TWIK-1 K2P K+ channel.

J. Biol. Chem. 295, 610-618

Rühlmann, A.H., Körner, J., Hausmann, R., Bebrivenski, N., Neuhof, C., Detro-Dassen, S., Hautvast, P., Benasolo, C.A., Meents, J., Machtens, J.P., Schmalzing, G., and Lampert, A. (2020)

Uncoupling sodium channel dimers restores the phenotype of a pain-linked Na(v)1.7 channel mutation.

Br. J. Pharmacol. 177, 4481-4496

Sattler, C., Eick, T., Hummert, S., Schulz, E., Schmauder, R., Schweinitz, A., Unzeitig, C., Schwede, F., and Benndorf, K. (2020)

Unravelling the intricate cooperativity of subunit gating in P2X2 ion channels.

Sci Rep 10, 21751

Schubeis, T., Le Marchand, T., Daday, C., Kopec, W., Movellan, K.T., Stanek, J., Schwarzer, T.S., Castiglione, K., de Groot, B.L., Pintacuda, G., and Andreas, L.B. (2020)

A beta-barrel for oil transport through lipid membranes: Dynamic NMR Structures of AlkL.

Proc. Natl. Acad. Sci. U. S. A. 117, 21014-21021

Zabelskii, D., Alekseev, A., Kovalev, K., Rankovic, V., Balandin, T., Soloviov, D., Bratanov, D., Savelyeva, E., Podolyak, E., Volkov, D., Vaganova, S., Astashkin, R., Chizhov, I., Yutin, N., Rulev, M., Popov, A., Eria-Oliveira, AS., Rokitskaya, T., Mager, T., Antonenko, Y., Rosselli, R., Armeev, G., Shaitan, K., Vivaudou, M., Buldt, G., Rogachev, A., Rodriguez-Valera, F., Kirpichnikov, M., Moser, T., Offenhausser, A., Willbold, D., Koonin, E., Bamberg, E., and Gordeliy, V. (2020)

Viral rhodopsins 1 are an unique family of light-gated cation channels.

Nat. Commun. 11, 5707

2019

Awasthi, N., Kopec, W., Wilkosz, N., Jamroz, D., Hub, J.S., Zatorska, M., Petka, R., Nowakowska, M., and Kepczynski, M. (2019)

Molecular Mechanism of Polycation-Induced Pore Formation in Biomembranes.

ACS Biomater. Sci. Eng. 5, 780-794

Bolnykh, V., Olsen, J.M.H., Meloni, S., Bircher, M.P., Ippoliti, E., Carloni, P., and Rothlisberger, U. (2019)

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC.

J. Chem. Theory Comput. 15, 5601-5613

Bonomi, M., Bussi, G., Camilloni, C., Tribello, G.A., Banas, P., Barducci, A., Bernetti, M., Bolhuis, P.G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, HC., Chen, W., Colizzi, F., De, S., De La Pierre, M., Donadio, D., Drobot, V., Ensing, B., Ferguson, A.L., Filizola, M., Fraser, J.S., Fu, H.H., Gasparotto, P., Gervasio, F.L., Giberti, F., Gil-Ley, A., Giorgino, T., Heller, G.T., Hocky, G.M., Iannuzzi, M., Invernizzi, M., Jelfs, K.E., Jussupow, A., Kirilin, E., Laio, A., Limongelli, V., Lindorff-Larsen, K., Lohr, T., Marinelli, F., Martin-Samos, L., Masetti, M., Meyer, R., Michaelides, A., Molteni, C., Morishita, T., Nava, M., Paissoni, C., Papaleo, E., Parrinello, M., Pfaendtner, J., Piaggi, P., Piccini, G., Pietropaolo, A., Pietrucci, F., Pipolo, S., Provasi, D., Quigley, D., Raiteri, P., Raniolo, S., Rydzewski, J., Salvalaglio, M., Sosso, G.C., Spiwok, V., Sponer, J., Swenson, D.W.H., Tiwary, P., Valsson, O., Vendruscolo, M., Voth, G.A., and White, A. (2019)

Promoting transparency and reproducibility in enhanced molecular simulations.

Nat. Methods 16, 670-673

Bratanov, D., Kovalev, K., Machtens, J.P., Astashkin, R., Chizhov, I., Soloviov, D., Volkov, D., Polovinkin, V., Zabelskii, D., Mager, T., Gushchin, I., Rokitskaya, T., Antonenko, Y., Alekseev, A., Shevchenko, V., Yutin, N., Rosselli, R., Baeken, C., Borshchevskiy, V., Bourenkov, G., Popov, A., Balandin, T., Buldt, G., Manstein, D.J., Rodriguez-Valera, F., Fahlke, C., Bamberg, E., Koonin, E., and Gordeliy, V. (2019)

Unique Structure and function of viral rhodopsins.

Nat. Commun. 10, 4939

Capelli, R., Carloni, P., and Parrinello, M. (2019)

Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics.

J. Phys. Chem. Lett. 10, 3495-3499

Kopec, W., Rothberg, B.S., and de Groot, B.L. (2019)

Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling.

Nat. Commun. 10, 5366

Kortzak, D., Alleva, C., Weyand, I., Ewers, D., Zimmermann, M.I., Franzen, A., Machtens, J.P., and Fahlke, C. (2019)

Allosteric gate modulation confers K+ coupling in glutamate transporters.

Embo J. 38, e101468

Leypold, T., Bonus, M., Spiegelhalter, F., Schwede, F., Schwabe, T., Gohlke, H., and Kusch, J. (2019)

N-6-modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels.

J. Biol. Chem. 294, 17978-17987

Olsen, J.M.H., Bolnykh, V., Meloni, S., Ippoliti, E., Bircher, M.P., Carloni, P., and Rothlisberger, U. (2019)

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

J. Chem. Theory Comput. 15, 3810-3823

Öster, C., Hendriks, K., Kopec, W., Chevelkov, V., Shi, C.W., Michl, D., Lange, S., Sun, H., de Groot, B.L., and Lange, A. (2019)

The conduction pathway of potassium channels is water free under physiological conditions.

Sci. Adv. 5, eaaw6756

Otte, M., Schweinitz, A., Lelle, M., Thon, S., Enke, U., Yüksel, S., Schmauder, R., Bonus, M., Gohlke, H., and Benndorft, K. (2019)

Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function.

Biophys. J. 116, 2411-2422

Paul, F., Wu, H., Vossel, M., de Groot, B.L., and Noé, F. (2019)

Identification of kinetic order parameters for non-equilibrium dynamics.

J. Chem. Phys. 150, 164120

Preising, M.N., Görg, B., Friedburg, C., Qvartskhava, N., Budde, B.S., Bonus, M., Toliat, M.R., Pfleger, C., Altmüller, J., Herebian, D., Beyer, M., Zöllner, H.J., Wittsack, H.J., Schaper, J., Klee, D., Zechner, U., Nürnberg, P., Schipper, J., Schnitzler, A., Gohlke, H., Lorenz, B., Häussinger, D., and Bolz, H.J. (2019)

Biallelic mutation of human SLC6A6 encoding the taurine transporter TAUT is linked to early retinal degeneration.

Faseb J. 33, 11507-11527

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., and Baukrowitz, T. (2019)

A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels.

Science 363, 875-880

Schott-Verdugo, S. and Gohlke, H. (2019)

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building.

J. Chem Inf. Model. 59, 2522-2528

Wifling, D., Pfleger, C., Kaindl, J., Ibrahim, P., Kling, R.C., Buschauert, A., Gohlke, H., and Clark, T. (2019)

Basal Histamine H-4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif.

Chem.-Eur. J. 25, 14613-14624