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Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view.

Dreyer I, Spitz O, Kanonenberg K, Montag K, Handrich M, Ahmad S, Schott-Verdugo S, Navarro-Retamal C, Rubio-Meléndez ME, Gomez-Porras JL, Riedelsberger J, Molina-Montenegro MA, Succurro A, Zuccaro A, Gould SB, Bauer P, Schmitt L, Gohlke H.

New Phytol. 2018 Dec 18. doi: 10.1111/nph.15646. [Epub ahead of print]


Converging a Knowledge-Based Scoring Function: DrugScore2018.

Dittrich J, Schmidt D, Pfleger C, Gohlke H.

J Chem Inf Model. 2018 Dec 4. doi: 10.1021/acs.jcim.8b00582. [Epub ahead of print]


Coronary computed tomography angiography (CCTA) in patients with suspected stable coronary artery disease (CAD): diagnostic impact and clinical consequences in the German Cardiac CT Registry depending on stress test results.

Barth S, Marwan M, Hausleiter J, Moshage W, Korosoglou G, Leber A, Schmermund A, Gohlke H, Bruder O, Dill T, Schröder S, Kerber S, Hamm K, Gietzen F, Schneider S, Senges J, Achenbach S.

Int J Cardiovasc Imaging. 2018 Nov 19. doi: 10.1007/s10554-018-1504-0. [Epub ahead of print]


FK506 Resistance of Saccharomyces cerevisiae Pdr5 and Candida albicans Cdr1 Involves Mutations in the Transmembrane Domains and Extracellular Loops.

Tanabe K, Bonus M, Tomiyama S, Miyoshi K, Nagi M, Niimi K, Chindamporn A, Gohlke H, Schmitt L, Cannon RD, Niimi M, Lamping E.

Antimicrob Agents Chemother. 2018 Dec 21;63(1). pii: e01146-18. doi: 10.1128/AAC.01146-18. Print 2019 Jan.


Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation.

Otte M, Schweinitz A, Bonus M, Enke U, Schumann C, Gohlke H, Benndorf K.

Sci Rep. 2018 Oct 8;8(1):14960. doi: 10.1038/s41598-018-33050-5.


TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment.

Mulnaes D, Gohlke H.

J Chem Theory Comput. 2018 Nov 13;14(11):6117-6126. doi: 10.1021/acs.jctc.8b00690. Epub 2018 Oct 9.


Effects of novel HDAC inhibitors on urothelial carcinoma cells.

Kaletsch A, Pinkerneil M, Hoffmann MJ, Jaguva Vasudevan AA, Wang C, Hansen FK, Wiek C, Hanenberg H, Gertzen C, Gohlke H, Kassack MU, Kurz T, Schulz WA, Niegisch G.

Clin Epigenetics. 2018 Jul 31;10(1):100. doi: 10.1186/s13148-018-0531-y.


The German CPU registry: Comparison of smokers and nonsmokers.

Bock D, Senges J, Pohlmann C, Hochadel M, Münzel T, Giannitsis E, Schmitt C, Heusch G, Voigtländer T, Mudra H, Schumacher B, Darius H, Maier LS, Hailer B, Haude M, Gohlke H, Hink U.

Herz. 2018 Jul 27. doi: 10.1007/s00059-018-4733-z. [Epub ahead of print]


Relevance of N-terminal residues for amyloid-β binding to platelet integrin αIIbβ3, integrin outside-in signaling and amyloid-β fibril formation.

Donner L, Gremer L, Ziehm T, Gertzen CGW, Gohlke H, Willbold D, Elvers M.

Cell Signal. 2018 Oct;50:121-130. doi: 10.1016/j.cellsig.2018.06.015. Epub 2018 Jun 30.


Interaction of Ochratoxin A and Its Thermal Degradation Product 2'R-Ochratoxin A with Human Serum Albumin.

Sueck F, Poór M, Faisal Z, Gertzen CGW, Cramer B, Lemli B, Kunsági-Máté S, Gohlke H, Humpf HU.

Toxins (Basel). 2018 Jun 22;10(7). pii: E256. doi: 10.3390/toxins10070256.


On the Effects of Reactive Oxygen Species and Nitric Oxide on Red Blood Cell Deformability.

Diederich L, Suvorava T, Sansone R, Keller TCS 4th, Barbarino F, Sutton TR, Kramer CM, Lückstädt W, Isakson BE, Gohlke H, Feelisch M, Kelm M, Cortese-Krott MM.

Front Physiol. 2018 May 11;9:332. doi: 10.3389/fphys.2018.00332. eCollection 2018.


Targeting HSP90 dimerization via the C terminus is effective in imatinib-resistant CML and lacks the heat shock response.

Bhatia S, Diedrich D, Frieg B, Ahlert H, Stein S, Bopp B, Lang F, Zang T, Kröger T, Ernst T, Kögler G, Krieg A, Lüdeke S, Kunkel H, Rodrigues Moita AJ, Kassack MU, Marquardt V, Opitz FV, Oldenburg M, Remke M, Babor F, Grez M, Hochhaus A, Borkhardt A, Groth G, Nagel-Steger L, Jose J, Kurz T, Gohlke H, Hansen FK, Hauer J.

Blood. 2018 Jul 19;132(3):307-320. doi: 10.1182/blood-2017-10-810986. Epub 2018 May 3.


On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation.

Pagani G, Gohlke H.

Sci Rep. 2018 Apr 10;8(1):5733. doi: 10.1038/s41598-018-23778-5.


Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1.

Milić D, Dick M, Mulnaes D, Pfleger C, Kinnen A, Gohlke H, Groth G.

Sci Rep. 2018 Mar 1;8(1):3890. doi: 10.1038/s41598-018-21952-3.


The human platelet antigen-1b (Pro33) variant of αIIbβ3 allosterically shifts the dynamic conformational equilibrium of this integrin toward the active state.

Pagani G, Pereira JPV, Stoldt VR, Beck A, Scharf RE, Gohlke H.

J Biol Chem. 2018 Mar 30;293(13):4830-4844. doi: 10.1074/jbc.RA118.002149. Epub 2018 Feb 9.


Identification of a Conserved Interface of Human Immunodeficiency Virus Type 1 and Feline Immunodeficiency Virus Vifs with Cullin 5.

Gu Q, Zhang Z, Gertzen CGW, Häussinger D, Gohlke H, Münk C.

J Virol. 2018 Feb 26;92(6). pii: e01697-17. doi: 10.1128/JVI.01697-17. Print 2018 Mar 15.


Systematic analysis of ATG13 domain requirements for autophagy induction.

Wallot-Hieke N, Verma N, Schlütermann D, Berleth N, Deitersen J, Böhler P, Stuhldreier F, Wu W, Seggewiß S, Peter C, Gohlke H, Mizushima N, Stork B.

Autophagy. 2018;14(5):743-763. doi: 10.1080/15548627.2017.1387342. Epub 2018 Mar 21.


Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery.

Pfleger C, Minges A, Boehm M, McClendon CL, Torella R, Gohlke H.

J Chem Theory Comput. 2017 Dec 12;13(12):6343-6357. doi: 10.1021/acs.jctc.7b00529. Epub 2017 Nov 27.


Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis.

Rehberg N, Akone HS, Ioerger TR, Erlenkamp G, Daletos G, Gohlke H, Proksch P, Kalscheuer R.

ACS Infect Dis. 2018 Feb 9;4(2):123-134. doi: 10.1021/acsinfecdis.7b00055. Epub 2017 Nov 16.


Minimal methylation classifier (MIMIC): A novel method for derivation and rapid diagnostic detection of disease-associated DNA methylation signatures.

Schwalbe EC, Hicks D, Rafiee G, Bashton M, Gohlke H, Enshaei A, Potluri S, Matthiesen J, Mather M, Taleongpong P, Chaston R, Silmon A, Curtis A, Lindsey JC, Crosier S, Smith AJ, Goschzik T, Doz F, Rutkowski S, Lannering B, Pietsch T, Bailey S, Williamson D, Clifford SC.

Sci Rep. 2017 Oct 18;7(1):13421. doi: 10.1038/s41598-017-13644-1.


Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site.

Hanke CA, Gohlke H.

J Chem Inf Model. 2017 Nov 27;57(11):2822-2832. doi: 10.1021/acs.jcim.7b00567. Epub 2017 Oct 26.


Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis.

Skoczinski P, Volkenborn K, Fulton A, Bhadauriya A, Nutschel C, Gohlke H, Knapp A, Jaeger KE.

Microb Cell Fact. 2017 Sep 25;16(1):160. doi: 10.1186/s12934-017-0772-z.


Pyrazolidine-3,5-dione-based inhibitors of phosphoenolpyruvate carboxylase as a new class of potential C4 plant herbicides.

Dick M, Erlenkamp G, Nguyen GTT, Förster K, Groth G, Gohlke H.

FEBS Lett. 2017 Oct;591(20):3369-3377. doi: 10.1002/1873-3468.12842. Epub 2017 Sep 24.


On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase.

Ciupka D, Gohlke H.

Sci Rep. 2017 Aug 14;7(1):8020. doi: 10.1038/s41598-017-08521-w.


Sequencing of FIC1, BSEP and MDR3 in a large cohort of patients with cholestasis revealed a high number of different genetic variants.

Dröge C, Bonus M, Baumann U, Klindt C, Lainka E, Kathemann S, Brinkert F, Grabhorn E, Pfister ED, Wenning D, Fichtner A, Gotthardt DN, Weiss KH, McKiernan P, Puri RD, Verma IC, Kluge S, Gohlke H, Schmitt L, Kubitz R, Häussinger D, Keitel V.

J Hepatol. 2017 Dec;67(6):1253-1264. doi: 10.1016/j.jhep.2017.07.004. Epub 2017 Jul 19.


Substantial improvement of primary cardiovascular prevention by a systematic score-based multimodal approach: A randomized trial: The PreFord-Study.

Gysan DB, Millentrup S, Albus C, Bjarnason-Wehrens B, Latsch J, Gohlke H, Herold G, Wegscheider K, Heming C, Seyfarth M, Predel HG.

Eur J Prev Cardiol. 2017 Sep;24(14):1544-1554. doi: 10.1177/2047487317718081. Epub 2017 Jul 10.


Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.

Hanke CA, Gohlke H.

PLoS One. 2017 Jun 22;12(6):e0179271. doi: 10.1371/journal.pone.0179271. eCollection 2017.


Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines.

Stenzel K, Hamacher A, Hansen FK, Gertzen CGW, Senger J, Marquardt V, Marek L, Marek M, Romier C, Remke M, Jung M, Gohlke H, Kassack MU, Kurz T.

J Med Chem. 2017 Jul 13;60(13):5334-5348. doi: 10.1021/acs.jmedchem.6b01538. Epub 2017 Jun 19.


Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.

Krieger V, Hamacher A, Gertzen CGW, Senger J, Zwinderman MRH, Marek M, Romier C, Dekker FJ, Kurz T, Jung M, Gohlke H, Kassack MU, Hansen FK.

J Med Chem. 2017 Jul 13;60(13):5493-5506. doi: 10.1021/acs.jmedchem.7b00197. Epub 2017 Jun 16.


European guidelines on lifestyle changes for management of hypertension : Awareness and implementation of recommendations among German and European physicians.

Bolbrinker J, Zaidi Touis L, Gohlke H, Weisser B, Kreutz R.

Herz. 2018 Jun;43(4):352-358. doi: 10.1007/s00059-017-4575-0. Epub 2017 May 22.


EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay.

Kroeger T, Frieg B, Zhang T, Hansen FK, Marmann A, Proksch P, Nagel-Steger L, Groth G, Smits SHJ, Gohlke H.

PLoS One. 2017 May 4;12(5):e0177024. doi: 10.1371/journal.pone.0177024. eCollection 2017.


Structural intermediates and directionality of the swiveling motion of Pyruvate Phosphate Dikinase.

Minges A, Ciupka D, Winkler C, Höppner A, Gohlke H, Groth G.

Sci Rep. 2017 Mar 30;7:45389. doi: 10.1038/srep45389.


Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to Biomolecules.

Gohlke H, Ben-Shalom IY, Kopitz H, Pfeiffer-Marek S, Baringhaus KH.

J Chem Theory Comput. 2017 Apr 11;13(4):1495-1502. doi: 10.1021/acs.jctc.7b00014. Epub 2017 Apr 3.


Suppression of RUNX1/ETO oncogenic activity by a small molecule inhibitor of tetramerization.

Schanda J, Lee CW, Wohlan K, Müller-Kuller U, Kunkel H, Coco IQ, Stein S, Metz A, Koch J, Lausen J, Platzbecker U, Medyouf H, Gohlke H, Heuser M, Eder M, Grez M, Scherr M, Wichmann C.

Haematologica. 2017 May;102(5):e170-e174. doi: 10.3324/haematol.2016.161570. Epub 2017 Feb 2. No abstract available.


α-Aminoxy Peptoids: A Unique Peptoid Backbone with a Preference for cis-Amide Bonds.

Krieger V, Ciglia E, Thoma R, Vasylyeva V, Frieg B, de Sousa Amadeu N, Kurz T, Janiak C, Gohlke H, Hansen FK.

Chemistry. 2017 Mar 13;23(15):3699-3707. doi: 10.1002/chem.201605100. Epub 2017 Feb 13.


Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations.

Ben-Shalom IY, Pfeiffer-Marek S, Baringhaus KH, Gohlke H.

J Chem Inf Model. 2017 Feb 27;57(2):170-189. doi: 10.1021/acs.jcim.6b00373. Epub 2017 Jan 20.


Human RAD52 - a novel player in DNA repair in cancer and immunodeficiency.

Ghosh S, Hönscheid A, Dückers G, Ginzel S, Gohlke H, Gombert M, Kempkes B, Klapper W, Kuhlen M, Laws HJ, Linka RM, Meisel R, Mielke C, Niehues T, Schindler D, Schneider D, Schuster FR, Speckmann C, Borkhardt A.

Haematologica. 2017 Feb;102(2):e69-e72. doi: 10.3324/haematol.2016.155838. Epub 2016 Dec 15. No abstract available.


Swissheart-Coach – neues Online-Risikomanagement-Programm für Ihre Patienten.

Hoffmann A, Bachmann W, Blessberger U, Hertel I, Bächtold C, Junker T, Gohlke H.

Praxis (Bern 1994). 2016;105(25):1479-1482. Review. German. No abstract available.


Quantitative FRET studies and integrative modeling unravel the structure and dynamics of biomolecular systems.

Dimura M, Peulen TO, Hanke CA, Prakash A, Gohlke H, Seidel CA.

Curr Opin Struct Biol. 2016 Oct;40:163-185. doi: 10.1016/ Epub 2016 Dec 7. Review.


Corrigendum: Trading off stability against activity in extremophilic aldolases.

Dick M, Weiergräber OH, Classen T, Bisterfeld C, Bramski J, Gohlke H, Pietruszka J.

Sci Rep. 2016 Nov 11;6:36431. doi: 10.1038/srep36431. No abstract available.


Structural assemblies of the di- and oligomeric G-protein coupled receptor TGR5 in live cells: an MFIS-FRET and integrative modelling study.

Greife A, Felekyan S, Ma Q, Gertzen CG, Spomer L, Dimura M, Peulen TO, Wöhler C, Häussinger D, Gohlke H, Keitel V, Seidel CA.

Sci Rep. 2016 Nov 11;6:36792. doi: 10.1038/srep36792.


α-Aminoxy Oligopeptides: Synthesis, Secondary Structure, and Cytotoxicity of a New Class of Anticancer Foldamers.

Diedrich D, Moita AJ, Rüther A, Frieg B, Reiss GJ, Hoeppner A, Kurz T, Gohlke H, Lüdeke S, Kassack MU, Hansen FK.

Chemistry. 2016 Dec 5;22(49):17600-17611. doi: 10.1002/chem.201602521. Epub 2016 Aug 30.


Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ(2) Values.

Spiegel JD, Fulle S, Kleinschmidt M, Gohlke H, Marian CM.

J Phys Chem B. 2016 Sep 1;120(34):8845-62. doi: 10.1021/acs.jpcb.6b05754. Epub 2016 Aug 19.


Determinants of FIV and HIV Vif sensitivity of feline APOBEC3 restriction factors.

Zhang Z, Gu Q, Jaguva Vasudevan AA, Hain A, Kloke BP, Hasheminasab S, Mulnaes D, Sato K, Cichutek K, Häussinger D, Bravo IG, Smits SH, Gohlke H, Münk C.

Retrovirology. 2016 Jul 1;13(1):46. doi: 10.1186/s12977-016-0274-9.


Redesigning Aldolase Stereoselectivity by Homologous Grafting.

Bisterfeld C, Classen T, Küberl I, Henßen B, Metz A, Gohlke H, Pietruszka J.

PLoS One. 2016 Jun 21;11(6):e0156525. doi: 10.1371/journal.pone.0156525. eCollection 2016.


Chalcone-based Selective Inhibitors of a C4 Plant Key Enzyme as Novel Potential Herbicides.

Nguyen GT, Erlenkamp G, Jäck O, Küberl A, Bott M, Fiorani F, Gohlke H, Groth G.

Sci Rep. 2016 Jun 6;6:27333. doi: 10.1038/srep27333.


Platelets contribute to amyloid-β aggregation in cerebral vessels through integrin αIIbβ3-induced outside-in signaling and clusterin release.

Donner L, Fälker K, Gremer L, Klinker S, Pagani G, Ljungberg LU, Lothmann K, Rizzi F, Schaller M, Gohlke H, Willbold D, Grenegard M, Elvers M.

Sci Signal. 2016 May 24;9(429):ra52. doi: 10.1126/scisignal.aaf6240.


Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.

Ioannidis H, Drakopoulos A, Tzitzoglaki C, Homeyer N, Kolarov F, Gkeka P, Freudenberger K, Liolios C, Gauglitz G, Cournia Z, Gohlke H, Kolocouris A.

J Chem Inf Model. 2016 May 23;56(5):862-76. doi: 10.1021/acs.jcim.6b00079. Epub 2016 May 9.


Application of Rigidity Theory to the Thermostabilization of Lipase A from Bacillus subtilis.

Rathi PC, Fulton A, Jaeger KE, Gohlke H.

PLoS Comput Biol. 2016 Mar 22;12(3):e1004754. doi: 10.1371/journal.pcbi.1004754. eCollection 2016 Mar.


[Cannabis--Position Paper of the German Respiratory Society (DGP)].

Kreuter M, Nowak D, Rüther T, Hoch E, Thomasius R, Vogelberg C, Brockstedt M, Hellmann A, Gohlke H, Jany B, Loddenkemper R.

Pneumologie. 2016 Feb;70(2):87-97. doi: 10.1055/s-0042-100040. Epub 2016 Mar 2. German.

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