Publikationen

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

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, 1-11

Alberione, M.A., Moeller, R., Kirui, J., Ginkel, C., Doepke, M., Ströh, 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. 22, 1-16

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

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

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

Basal histamine H4 receptor activation: Agonist mimicry by the diphenylalanine motif

Chem. Eur. J. 25, 14613-14624

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

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

N6-modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels

J. Biol. Chem. 294, 17978-17987

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., Büldt, G., Manstein, D. J., Rodriguez-Valera, F., Fahlke, C., Bamberg, E., Koonin, E., and Gordeliy, V. (2019)

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

Bonomi, M., Bussi, G., Camilloni, C., Tribello, G. A., Banáš, P., Barducci, A., Bernetti, M., Bolhuis, P. G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, H., 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., 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., Löhr, 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.M., Pietropaolo, A., Pietrucci, F., Pipolo, S., Provasi, D., Quigley, D., Raiteri, P., Raniolo, S., Rydzewski, J., Salvalaglio, M., Sosso, G. C., Spiwok, V., Šponer, J., Swenson, D. W. H., Tiwary, P., Valsson, O., Vendruscolo, M., Voth, G. A., and White, A. (2019)

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

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

Novel fluorescent cyclic nucleotide derivatives to study CNG and HCN channel function

Biophys. J. 116, 2411-2422

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. 25, fj201900914RR

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

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

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

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

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

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

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)

Körner, J., Meents, J., Machtens, J.-P., and Lampert, A. (2018)

J. Physiol. 596, 2433-2445

 

Otte, M., Schweinitz, A., Bonus, M., Enke, U., Schumann, C., Gohlke, H., and Benndorf, K. (2018)
Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation
Sci. Rep. 8, 14960

 

Sunkara, M. R., Schwabe, T., Ehrlich, G., Kusch, J., and Benndorf, K. (2018)

J. Gen. Physiol. 150, 1261

 

Kopec, W., Köpfer, D.A., Vickery, O.N., Bondarenko, A.S., Jansen, T.L.C., de Groot, B.L. and Zachariae, U. (2018)

Nat. Chem. 10, 813  

 

Heinz, L.P., Kopec, W., de Groot, B.L., and Fink, R.A.H. (2018)

Sci. Rep. 8, 6886

 

Hummert, S., Thon, S., Eick, T., Schmauder, R., Schulz, E., and Benndorf, K. (2018)

PLOS Comput. Biol. 14, e1006045

 

Shi, C., He, Y., Hendriks, K., de Groot, B.L., Cai, X., Tian, C., Lange, A., and Sun, H. (2018)

Nat. Commun. 9,717

 

Mardt, A., Pasquali, L., Wu, H., and Noé, F. (2018)

Pfleger, C., Minges, A., Boehm, M., McClendon, C. L., Torella, R., and Gohlke, H. (2017)

Riva, I., Eibl, C., Volkmer, R., Carbone, A. L., and Plested, A. J. R. (2017)

Zhang, W., Eibl, C., Weeks, A. M., Riva, I., li, Y., Plested, A. J. R. Plested, and Howe, J. R. (2017)

Biophysical. J. 113, 1