Publikationen

2019

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., doi: 10.15252/embj.2019101468

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)

Promote Transparency and Reproducibility in Enhanced Molecular Simulations
Nat. Methods 16, 670–673

Öster, C., Hendriks, K., Kopec, W., Chevelkov, V., Shi, C., 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 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., Haugaard Olsen, J. M., Meloni, S., Bircher, M. P., Ippoliti, E., Carloni, P., and Rothlisberger, U. (2019)

Extreme scalability of DFT-based QM/MM MD simulations using MiMiC

ChemRxiv, doi.org/10.26434/chemrxiv.8067527.v1

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

Exhaustive search of ligand binding pathways via volume-based metadynamics

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

Haugaard Olsen, J. M., 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
JCTC 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)

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

Science 363, 875-880

2018

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

β1 subunit stabilises sodium channel Nav1.7 against mechanical stress

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)

All four subunits of HCN2 channels contribute to the activation gating in an additive but intricate manner

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)

Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels