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Publications of the NIC Research Group since April 2017

Journal Article
; (Corresponding author)
Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site
Journal of chemical information and modeling 57(11), 2822–2832 (2017) [10.1021/acs.jcim.7b00567]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
; (Corresponding author)
On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase
Scientific reports 7(1), 8020 (2017) [10.1038/s41598-017-08521-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
(Corresponding author) ; (Corresponding author) ; (Corresponding author)
Lipid Transport by the ABC Transporter MDR3
Innovatives Supercomputing in Deutschland 15(1), 82-86 (2017)   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

Publications of NIC Research Group-related projects or NIC computing time projects


Pfleger, C., Minges, A., Boehm, M., McClendo, C.L., Torella, R., Gohlke, H.
Ensemble- and rigidity theory-based perturbation approach to analyze dynamic allostery
J. Chem. Theory Comput., accepted, 2017, DOI: 10.1021/acs.jctc.7b00529
(NIC project ID. HDD17)

Skoczinski, P., Volkenborn, K., Fulton, A., Bhadauriya, A., Nutschel, C., Gohlke, H., Knapp, A., Jaeger, K.-E.
Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis.
Microb. Cell Fact. 2017, 16, 160.

Dick, M., Erlenkamp, G., Nguyen, G.T.T., Förster, K., Groth, G., Gohlke, H.
Pyrazolidine-3,5-dione-based inhibitors of phosphoenolpyruvate carboxylase as new class of potential C4 plant herbicides.
FEBS Lett. 2017, DOI: 10.1002/1873-3468.12842.

Dröge, C., Bonus, M., Baumann, U., Klindt, C.,Lainka, E., Kathemann, S., Brinkert, F., Grabhorn, E., Wenning, D., Fichtner, A., Gotthardt, D.N., Weiss, K.H., McKiernan, P., Puri, R.D., Verma, I.C., Kluge, S., Gohlke, H., Schmitt, L., Kubitz, R., Häussinger, D., Keitel, V.
Sequencing of FIC1, BSEP and MDR3 in 427 unrelated patients with cholestasis revealed 154 different genetic variants.
J. Hepatol. 2017, DOI: 10.1016/j.jhep.2017.07.004.
(NIC project ID: HDU19)

Hanke, C.A., Gohlke, H.
Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.
PLOS ONE 2017, 12, e0179271. [PDF]
(NIC project ID: HDD08)

Minges, A.R.M, Ciupka, D., Winkler, C., Höppner, A., Gohlke, H., Groth, G.
Structural intermediates and directionality of the swiveling motion of Pyruvate Phosphate Dikinase.
Sci. Rep. 2017, 7, 45389. [PDF]
(NIC project ID: HDD14).

Kroeger, T., Frieg, B., Zhang, T., Hansen, F.K., Marmann, A., Proksch, P., Nagel-Steger, L., Groth, G., Smits, S.H.J., Gohlke, H.
EDTA aggregates induce SYPRO Orange-based fluorescence in thermal shift assay.
PLOS ONE 2017, 12, e0177024.


Greife, A., Felekyan, S., Ma, Q., Gertzen, C.G.W., Spomer, L., Dimura, M., Peulen, T.O., Wöhler, C., Häussinger, D., Gohlke, H., Keitel, V., Seidel, C.A.M.
Structural assemblies of the di- and oligomeric G-protein coupled receptor TGR5 in live cells: an MFIS-FRET and integrative modeling study.
Sci. Rep. 2016, 6, 36792.
(NIC project ID: HDD15).

Donner, L., Fälker, K., Gremer, L., Klinker, S., Pagani, G., Ljungberg, L.U., Lothmann, K., Rizzi, F., Schaller, M., Gohlke, H., Willbold, D., Grenegard, M., Elvers, M.
Blood platelets contribute to the formation of amyloid deposits in cerebral vessels via integrin alphaIIbbeta3 induced outside-in signaling and clusterin release.
Sci. Signal. 2016, 9, RA52.
(NIC project ID: HDD11)

Frieg, B., Görg, B., Homeyer, N., Keitel, V., Häussinger, D., Gohlke, H.
Molecular mechanisms of glutamine synthetase mutations that lead to clinically relevant pathologies.
PLOS Comp. Biol. 2016, 12, e1004693.
(NIC project ID: HDD13)


Hanke, C.A., Gohlke, H.
Force field dependence of riboswitch dynamics.
in: "Computational methods for understanding riboswitches", S.-J. Chen and D.H. Burke-Aguero (eds.), Vol. 553, MIE, Academic Press, 2015, 163-191.
(NIC project ID: HDD08)

Fulle, S., Saini, J.S., Homeyer, N., Gohlke, H.
Complex long-distance effects of mutations that confer linezolid resistance in the large ribosomal subunit.
Nucleic Acids Res. 2015, 43, 7731–7743.
(NIC project ID: HDD05)


Saini, J.S., Homeyer, N., Fulle, S., Gohlke, H.
Determinants of the species-selectivity of oxazolidinone antibiotics targeting the large ribosomal subunit.
Biol. Chem. 2013, 394, 1529-1541.
(NIC project ID: HDD05)