@article{ScharkoiFackeldeyMerkulowetal.2013, author = {Scharkoi, Olga and Fackeldey, Konstantin and Merkulow, Igor and Andrae, Karsten and Weber, Marcus and Nehls, Irene}, title = {Conformational Analysis of Alternariol on the Quantum Level}, volume = {19}, journal = {J. Mol. Model.}, number = {6}, doi = {10.1007/s00894-013-1803-2}, pages = {2567 -- 2572}, year = {2013}, language = {en} } @article{KuemmelAndraeReinhard2001, author = {K{\"u}mmel, S. and Andrae, Karsten and Reinhard, P.-G.}, title = {Collectivity in the optical response. of small metal clusters}, volume = {73}, journal = {Applied Physics B}, number = {4}, publisher = {Springer Berlin / Heidelberg}, pages = {293 -- 297}, year = {2001}, language = {en} } @article{SiegelAndraeProskeetal.2010, author = {Siegel, D. and Andrae, Karsten and Proske, Matthias and Kochan, C. and Koch, Matthias and Weber, Marcus and Nehls, Irene}, title = {Dynamic covalent hydrazine chemistry as a specific extraction and cleanup technique for the quantification of the Fusarium mycotoxin zearalenone in edible oils}, volume = {1217(15)}, journal = {Journal of Chromatography A}, pages = {2206 -- 15}, year = {2010}, language = {en} } @article{WeberAndrae2010, author = {Weber, Marcus and Andrae, Karsten}, title = {A simple method for the estimation of entropy differences}, volume = {63(2)}, journal = {MATCH Commun. Math. Comp. Chem. 2010}, pages = {319 -- 332}, year = {2010}, language = {en} } @article{WeberBujotzekAndraeetal.2011, author = {Weber, Marcus and Bujotzek, Alexander and Andrae, Karsten and Weinhart, M. and Haag, Rainer}, title = {Computational entropy estimation of linear polyether modified surfaces and correlation with protein resistant properties of such surfaces}, journal = {J. Mol. Sim.}, year = {2011}, language = {en} } @article{SchradeTroegerEldashanetal.2018, author = {Schrade, Katharina and Tr{\"o}ger, Jessica and Eldashan, Adeep and Z{\"u}hlke, Kerstin and Abdul Azees, Kamal R. and Elkins, Jonathan M. and Neuenschwander, Martin and Oder, Andreas and Elkewedi, Mohamed and Jaksch, Sarah and Andrae, Karsten and Li, Jinliang and Fernandes, Jaoa and M{\"u}ller, Paul Markus and Grunwald, Stephan and Marino, Stephen F. and Vukicevic, Tanja and Eichhorst, Jenny and Wiesner, Burkhard and Weber, Marcus and Kapiloff, Michael and Rocks, Oliver and Daumke, Oliver and Wieland, Thomas and Knapp, Stefan and von Kries, Jens Peter and Klussmann, Enno}, title = {An AKAP-Lbc-RhoA interaction inhibitor promotes the translocation of aquaporin-2 to the plasma membrane of renal collecting duct principal cells}, volume = {13}, journal = {PLOS ONE}, number = {1}, doi = {10.1371/journal.pone.0191423}, pages = {e0191423 -- e0191423}, year = {2018}, abstract = {Stimulation of renal collecting duct principal cells with antidiuretic hormone (arginine-vasopressin, AVP) results in inhibition of the small GTPase RhoA and the enrichment of the water channel aquaporin-2 (AQP2) in the plasma membrane. The membrane insertion facilitates water reabsorption from primary urine and fine-tuning of body water homeostasis. Rho guanine nucleotide exchange factors (GEFs) interact with RhoA, catalyze the exchange of GDP for GTP and thereby activate the GTPase. However, GEFs involved in the control of AQP2 in renal principal cells are unknown. The A-kinase anchoring protein, AKAP-Lbc, possesses GEF activity, specifically activates RhoA, and is expressed in primary renal inner medullary collecting duct principal (IMCD) cells. Through screening of 18,431 small molecules and synthesis of a focused library around one of the hits, we identified an inhibitor of the interaction of AKAP-Lbc and RhoA. This molecule, Scaff10-8, bound to RhoA, inhibited the AKAP-Lbc-mediated RhoA activation but did not interfere with RhoA activation through other GEFs or activities of other members of the Rho family of small GTPases, Rac1 and Cdc42. Scaff10-8 promoted the redistribution of AQP2 from intracellular vesicles to the periphery of IMCD cells. Thus, our data demonstrate an involvement of AKAP-Lbc-mediated RhoA activation in the control of AQP2 trafficking.}, language = {en} } @article{AndraeDinhReinhardetal.2006, author = {Andrae, Karsten and Dinh, P. and Reinhard, P.-G. and Suraud, E.}, title = {Pump and probe analysis of metal cluster dynamics}, volume = {35}, journal = {Computational Materials Science}, number = {3}, doi = {DOI: 10.1016/j.commatsci.2004.09.062}, pages = {169 -- 173}, year = {2006}, language = {en} } @article{AndraeReinhardSuraud2004, author = {Andrae, Karsten and Reinhard, P.-G. and Suraud, E.}, title = {Crossed Beam Pump and Probe Dynamics in Metal Clusters}, volume = {92}, journal = {Phys. Rev. Lett.}, number = {17}, publisher = {American Physical Society}, doi = {10.1103/PhysRevLett.92.173402}, pages = {173402}, year = {2004}, language = {en} } @article{AndraeReinhardSuraud2007, author = {Andrae, Karsten and Reinhard, P.-G. and Suraud, E.}, title = {Systematics of spin-polarized small Na clusters}, journal = {Annals of the European Academy of Science}, arxiv = {http://arxiv.org/abs/arXiv:physics/0701028}, year = {2007}, language = {en} } @article{AndraeMerkelDurmazetal.2014, author = {Andrae, Karsten and Merkel, Stefan and Durmaz, Vedat and Fackeldey, Konstantin and K{\"o}ppen, Robert and Weber, Marcus and Koch, Matthias}, title = {Investigation of the Ergopeptide Epimerization Process}, volume = {2}, journal = {Computation}, number = {3}, doi = {10.3390/computation2030102}, pages = {102 -- 111}, year = {2014}, abstract = {Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore, computational methods are used to understand this configurational preference. Standard quantum chemical methods can predict the favored configurations by using minimum energy calculations on the potential energy landscape. However, the explicit role of the solvent is not revealed by this type of methods. In order to better understand its influence, classical mechanical molecular simulations are applied. It appears from our research that "folding" the ergopeptide molecules into an intermediate state (between the S- and the R-configuration) is mechanically hindered for the preferred configurations.}, language = {en} }