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Bioorganic & Medicinal Chemistry Letters, ISSN 0960-894X, 08/2018, Volume 28, Issue 14, pp. 2343 - 2352
Journal Article
by Fechner, Uli and de Graaf, Chris and Torda, Andrew E and Gussregen, Stefan and Evers, Andreas and Matter, Hans and Hessler, Gerhard and Richmond, Nicola J and Schmidtke, Peter and Segler, Marwin H. S and Waller, Mark P and Pleik, Stefanie and Shea, Joan-Emma and Levine, Zachary and Mullen, Ryan and van den Broek, Karina and Epple, Matthias and Kuhn, Hubert and Truszkowski, Andreas and Zielesny, Achim and Fraaije, Johannes (Hans) and Gracia, Ruben Serral and Kast, Stefan M and Bulusu, Krishna C and Bender, Andreas and Yosipof, Abraham and Nahum, Oren and Senderowitz, Hanoch and Krotzky, Timo and Schulz, Robert and Wolber, Gerhard and Bietz, Stefan and Rarey, Matthias and Zimmermann, Markus O and Lange, Andreas and Ruff, Manuel and Heidrich, Johannes and Onlia, Ionut and Exner, Thomas E and Boeckler, Frank M and Bermudez, Marcel and Firaha, Dzmitry S and Holloczki, Oldamur and Kirchner, Barbara and Tautermann, Christofer S and Volkamer, Andrea and Eid, Sameh and Turk, Samo and Rippmann, Friedrich and Fulle, Simone and Saleh, Noureldin and Saladino, Giorgio and Gervasio, Francesco L and Haensele, Elke and Banting, Lee and Whitley, David C and Oliveira Santos, Jana Sopkova-de and Bureau, Ronan and Clark, Timothy and Sandmann, Achim and Lanig, Harald and Kibies, Patrick and Heil, Jochen and Hoffgaard, Franziska and Frach, Roland and Engel, Julian and Smith, Steven and Basu, Debjit and Rauh, Daniel and Kohlbacher, Oliver and Essex, Jonathan W and Bodnarchuk, Michael S and Ross, Gregory A and Finkelmann, Arndt R and Goller, Andreas H and Schneider, Gisbert and Husch, Tamara and Schutter, Christoph and Balducci, Andrea and Korth, Martin and Ntie-Kang, Fidele and Gunther, Stefan and Sippl, Wolfgang and Mbaze, Luc Meva'a and Simoben, Conrad V and Lifongo, Lydia L and Judson, Philip and Barilla, JiAi and Lokajicek, MiloA V and Pisakova, Hana and Simr, Pavel and Kireeva, Natalia and Petrov, Alexandre and Ostroumov, Denis and Solovev, Vitaly P and Pervov, Vladislav S and Friedrich, Nils-Ole and Sommer, Kai and Kirchmair, Johannes and Proschak, Eugen and ...
Journal of Cheminformatics, ISSN 1758-2946, 04/2016, Volume 8, Issue 1
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, p. 1151
Journal Article
Angewandte Chemie, ISSN 0044-8249, 07/2018, Volume 130, Issue 27, pp. 8291 - 8295
For the first time, we describe highly selective homogeneous iridium‐catalyzed hydrogen isotope exchange (HIE) of unactivated C(sp3) centers in aliphatic... 
Homogene Katalyse | Aminosäuren | Peptide | C-H-Aktivierung | Wasserstoffisotopen-Austausch | Access control | Biological products | Peptides | Glycine | Hydrogen | Deuterium | Alanine | Regioselectivity | Hydrogen isotopes | Amino acids | Labelling | Chemical reactions | Amides | Tritium | Selectivity | Aliphatic compounds | Organic chemistry | Protecting groups | Iridium | Hydrogen ion concentration
Journal Article
by Fechner, Uli and de Graaf, Chris and Torda, Andrew E and Güssregen, Stefan and Evers, Andreas and Matter, Hans and Hessler, Gerhard and Richmond, Nicola J and Schmidtke, Peter and Segler, Marwin H. S and Waller, Mark P and Pleik, Stefanie and Shea, Joan-Emma and Levine, Zachary and Mullen, Ryan and van den Broek, Karina and van den Broek, Karina and Epple, Matthias and Kuhn, Hubert and Truszkowski, Andreas and Zielesny, Achim and Fraaije, Johannes (Hans) and Gracia, Ruben Serral and Kast, Stefan M and Bulusu, Krishna C and Bender, Andreas and Yosipof, Abraham and Nahum, Oren and Senderowitz, Hanoch and Krotzky, Timo and Schulz, Robert and Wolber, Gerhard and Bietz, Stefan and Rarey, Matthias and Rarey, Matthias and Zimmermann, Markus O and Lange, Andreas and Ruff, Manuel and Heidrich, Johannes and Onlia, Ionut and Exner, Thomas E and Boeckler, Frank M and Boeckler, Frank M and Bermudez, Marcel and Firaha, Dzmitry S and Hollóczki, Oldamur and Kirchner, Barbara and Tautermann, Christofer S and Volkamer, Andrea and Eid, Sameh and Turk, Samo and Rippmann, Friedrich and Fulle, Simone and Saleh, Noureldin and Saladino, Giorgio and Gervasio, Francesco L and Haensele, Elke and Banting, Lee and Whitley, David C and Oliveira Santos, Jana Sopkova-de and Bureau, Ronan and Clark, Timothy and Sandmann, Achim and Lanig, Harald and Kibies, Patrick and Heil, Jochen and Hoffgaard, Franziska and Frach, Roland and Engel, Julian and Smith, Steven and Basu, Debjit and Rauh, Daniel and Kohlbacher, Oliver and Essex, Jonathan W and Bodnarchuk, Michael S and Ross, Gregory A and Finkelmann, Arndt R and Göller, Andreas H and Schneider, Gisbert and Husch, Tamara and Schütter, Christoph and Balducci, Andrea and Korth, Martin and Ntie-Kang, Fidele and Ntie-Kang, Fidele and Ntie-Kang, Fidele and Günther, Stefan and Sippl, Wolfgang and Mbaze, Luc Meva’a and Simoben, Conrad V and Lifongo, Lydia L and Judson, Philip and Barilla, Jiří and Lokajíček, Miloš V and Pisaková, Hana and Simr, Pavel and Kireeva, Natalia and Petrov, Alexandre and Ostroumov, Denis and Solovev, Vitaly P and ...
Journal of Cheminformatics, ISSN 1758-2946, 4/2016, Volume 8, Issue S1, pp. 1 - 27
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 08/2017, Volume 57, Issue 8, pp. 1907 - 1922
Journal Article
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 05/2019, Volume 25, Issue 5, p. 1
Calculations of acidities of molecules with multiple tautomeric and/or conformational states require adequate treatment of the relative energetics of... 
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, pp. 1151 - 1163
Journal Article
Journal of computer-aided molecular design, ISSN 0920-654X, 01/2020
Results are reported for octanol-water partition coefficients (log P) of the neutral states of drug-like molecules provided during the SAMPL6 (Statistical... 
Journal Article
Journal of Computer - Aided Molecular Design, ISSN 0920-654X, 11/2016, Volume 30, Issue 11, pp. 1035 - 1044
We predict cyclohexane-water distribution coefficients (log D 7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the "embedded... 
Solvents | Molecular chemistry | Aqueous chemistry | Quantum physics | Root-mean-square errors | Parametrization | Solvation | Cyclohexane | Constants | Mathematical models | Free energy
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 11/2016, Volume 30, Issue 11, p. 1035
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s10822-016-9939-7 We... 
Analysis | Cyclohexane
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2017, Volume 57, Issue 7, p. 1652
Water molecules play an essential role for mediating interactions between ligands and protein binding sites. Displacement of specific water molecules can... 
Water | Water chemistry | Energy use | Hydration | Molecular structure | Molecular dynamics | Regression analysis | Maxima | Bioactive | Free energy | Proteins | Thermodynamics | Molecules | Solvation | Energy | Flux density | Protease inhibitors | Integral equations | Ligands | Coordination compounds | Three dimensional models | Binding sites
Journal Article