More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin
Baum, Bernhard, Mohamed, Menshawy, Zayed, Mohamed, Gerlach, Christof, Heine, Andreas, Hangauer, David, Klebe, Gerhard
Published in Journal of molecular biology (03.07.2009)
Published in Journal of molecular biology (03.07.2009)
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Congeneric but Still Distinct: How Closely Related Trypsin Ligands Exhibit Different Thermodynamic and Structural Properties
Brandt, Tobias, Holzmann, Nicole, Muley, Laveena, Khayat, Maan, Wegscheid-Gerlach, Christof, Baum, Bernhard, Heine, Andreas, Hangauer, David, Klebe, Gerhard
Published in Journal of molecular biology (04.02.2011)
Published in Journal of molecular biology (04.02.2011)
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Journal Article
Beyond Heparinization: Design of Highly Potent Thrombin Inhibitors Suitable for Surface Coupling
Steinmetzer, Torsten, Baum, Bernhard, Biela, Adam, Klebe, Gerhard, Nowak, Götz, Bucha, Elke
Published in ChemMedChem (01.11.2012)
Published in ChemMedChem (01.11.2012)
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Non-additivity of Functional Group Contributions in Protein–Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry
Baum, Bernhard, Muley, Laveena, Smolinski, Michael, Heine, Andreas, Hangauer, David, Klebe, Gerhard
Published in Journal of molecular biology (09.04.2010)
Published in Journal of molecular biology (09.04.2010)
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Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors
Muley, Laveena, Baum, Bernhard, Smolinski, Michael, Freindorf, Marek, Heine, Andreas, Klebe, Gerhard, Hangauer, David G
Published in Journal of medicinal chemistry (11.03.2010)
Published in Journal of medicinal chemistry (11.03.2010)
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Journal Article
Structures of Pseudomonas aeruginosaβ-ketoacyl-(acyl-carrier-protein) synthase II (FabF) and a C164Q mutant provide templates for antibacterial drug discovery and identify a buried potassium ion and a ligand-binding site that is an artefact of the crystal form
Baum, Bernhard, Lecker, Laura S. M., Zoltner, Martin, Jaenicke, Elmar, Schnell, Robert, Hunter, William N., Brenk, Ruth
Published in Acta crystallographica. Section F, Structural biology communications (01.08.2015)
Published in Acta crystallographica. Section F, Structural biology communications (01.08.2015)
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Journal Article
Structures of Pseudomonas aeruginosa[beta]-ketoacyl-(acyl-carrier-protein) synthase II (FabF) and a C164Q mutant provide templates for antibacterial drug discovery and identify a buried potassium ion and a ligand-binding site that is an artefact of the crystal form
Baum, Bernhard, Lecker, Laura S M, Zoltner, Martin, Jaenicke, Elmar, Schnell, Robert, Hunter, William N, Brenk, Ruth
Published in Acta crystallographica. Section F, Structural biology communications (01.08.2015)
Published in Acta crystallographica. Section F, Structural biology communications (01.08.2015)
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Journal Article
KNOBLE: A Knowledge-Based Approach for the Design and Synthesis of Readily Accessible Small-Molecule Chemical Probes To Test Protein Binding
Gerlach, Christof, Münzel, Martin, Baum, Bernhard, Gerber, Hans-Dieter, Craan, Tobias, Diederich, Wibke E, Klebe, Gerhard
Published in Angewandte Chemie (International ed.) (01.01.2007)
Published in Angewandte Chemie (International ed.) (01.01.2007)
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KNOBLE: Ein wissensbasierter Ansatz zu Design und Synthese einfach herstellbarer Liganden als Ausgangspunkt für eine strukturbasierte Leitstrukturoptimierung
Gerlach, Christof, Münzel, Martin, Baum, Bernhard, Gerber, Hans‐Dieter, Craan, Tobias, Diederich, Wibke E., Klebe, Gerhard
Published in Angewandte Chemie (03.12.2007)
Published in Angewandte Chemie (03.12.2007)
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Journal Article
KNOBLE: Ein wissensbasierter Ansatz zu Design und Synthese einfach herstellbarer Liganden als Ausgangspunkt für eine strukturbasierte Leitstrukturoptimierung
Gerlach, Christof, Münzel, Martin, Baum, Bernhard, Gerber, Hans-Dieter, Craan, Tobias, Diederich, Wibke E., Klebe, Gerhard
Published in Angewandte Chemie (03.12.2007)
Published in Angewandte Chemie (03.12.2007)
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