Hauptinhalt

Publikationen

2017

131. J. Schiebel, R. Gaspari, T. Wulsdorf, K. Ngo, C. Sohn, T. Schrader, A. Cavalli, A. Ostermann, A. Heine, G. Klebe; The Interplay between Protein, Ligand and Water - an Intriguing Case of a Binding Event, submitted.

130. S.G. Krimmer, J. Cramer, J. Schiebel, A. Heine, G. Klebe; How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin, J. Am. Chem. Soc. 139, 2017, 10419-10431. [PubMed]

129. J. Cramer, S.G. Krimmer, A. Heine, G. Klebe; Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors, J. Med. Chem. 60, 2017, 5791-5799. [PubMed]

128. C. Rechlin, F. Scheer, F. Terwesten, T. Wulsdorf, E. Pol, V. Fridh, P. Toth, W.E. Diederich, A. Heine, G. Klebe; Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis, ACS Chem. Biol. 12, 2017, 1397-1415. [PubMed]

127. F.R. Ehrmann, J. Stojko, A. Metz, F. Debaene, L.J. Barandun, A. Heine, F. Diederich, S. Cianferani, K. Reuter, G. Klebe; Soaking suggests "alternative facts": Only co-crystallization discloses major ligand-induced interface rearrangements of a homodimeric tRNA-binding protein indicating a novel mode-of-inhibition, PLoS ONE 12, 2017, e0175723. [PubMed]

126. J. Schiebel, R. Gaspari, A. Sandner, K. Ngo, H.D. Gerber, A. Cavalli, A. Ostermann, A. Heine, G. Klebe; Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin, Angew. Chem. Int. Ed. Engl., 56, 2017, 4887-4890. [PubMed]

125. J. Cramer, J. Schiebel, T. Wulsdorf, K. Grohe, E.E. Najbauer, F.R. Ehrmann, N. Radeva, N. Zitzer, U. Linne, R. Linser, A. Heine, G. Klebe; A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring, Angew. Chem. Int. Ed. Engl., 56, 2017, 1908-1913. [PubMed]

124. J. Cramer, S.G. Krimmer, V. Fridh, T. Wulsdorf, R. Karlsson, A. Heine, G. Klebe; Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin, ACS Chem. Biol. 12, 2017, 225-233. [PubMed]

2016

123. F. Braun, N. Bertoletti, G. Möller, J. Adamski, T. Steinmetzer, M. Salah, A.S. Abdelsamie, C.J. van Koppen, A. Heine, G. Klebe, S. Marchais-Oberwinkler; First Structure-Activity Relationship of 17ß-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme, J. Med. Chem. 59, 2016, 10719-10737. [PubMed]

122. S.G. Krimmer, J. Cramer, M. Betz, V. Fridh, R. Karlsson, A. Heine, G. Klebe; Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein Bound Ligands, J. Med. Chem. 59, 2016, 10530-10548. [PubMed]

121. A. Maiwald, M. Hammami, S. Wagner, A. Heine, G. Klebe, T. Steinmetzer; Changing the selectivity profile - from substrate analog inhibitors of thrombin and factor Xa to potent matriptase inhibitors, J. Enzyme Inhib. Med. Chem. 31(S1), 2016, 89-97. [PubMed]

120. N. Radeva, J. Schiebel, X. Wang, S.G. Krimmer, K. Fu, M. Stieler, F.R. Ehrmann, A. Metz, T. Rickmeyer, M. Betz, J. Winquist, A.Y. Park, F.U. Huschmann, M.S. Weiss, U. Mueller, A. Heine, G. Klebe; Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads to Address a Catalytic Dyad, J. Med. Chem. 59, 2016, 9743-9759. [PubMed]

119. M. Neeb, C. Hohn, F.R. Ehrmann, A. Härtsch, A. Heine, F. Diederich, G. Klebe; Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding?, Bioorg. Med. Chem. 24, 2016, 4900-4910. [PubMed]

118. N. Radeva, S.G. Krimmer, M. Stieler, , K. Fu, X. Wang, F.R. Ehrmann, A. Metz, F.U. Huschmann, M.S. Weiss, U. Mueller, J. Schiebel, A. Heine, G. Klebe; Experimental Active-Site Mapping by Fragments: Hot Spots Remote from the Catalytic Center of Endothiapepsin, J. Med. Chem. 59, 2016, 7561-7575. [PubMed]

117. J. Schiebel, S.G. Krimmer, K. Röwer, A. Knörlein, X. Wang, A.Y. Park, M. Stieler, F.R. Ehrmann, K. Fu, N. Radeva, M. Krug, F.U. Huschmann, S. Glöckner, M.S. Weiss, U. Mueller, G. Klebe, A. Heine; High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits, Structure 24, 2016, 1398-1409. [PubMed]

116. N. Bertoletti, F. Braun, M. Lepage, G. Möller, J. Adamski, A. Heine, G. Klebe, S. Marchais-Oberwinkler; New Insights into Human 17β-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor, J. Med. Chem. 59, 2016, 6961-6967. [PubMed]

115. S. Hinkes, A. Wuttke, S.M. Saupe, T. Ivanova, S. Wagner, A. Knörlein, A. Heine, G. Klebe, T. Steinmetzer; Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines, J. Med. Chem. 59, 2016, 6370-6386. [PubMed]

114. J. Schiebel, N. Radeva, S.G. Krimmer, X. Wang, M. Stieler, F.R. Ehrmann, K. Fu, A. Metz, F.U. Huschmann, M.S. Weiss, U. Mueller, A. Heine, G. Klebe; Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study, ACS Chem. Biol. 11, 2016, 1693-1701. [PubMed]

113. F.U. Huschmann, J. Linnik, K. Sparta, M. Ühlein, X. Wang, A. Metz, J. Schiebel, A. Heine, G. Klebe, M.S. Weiss, U. Mueller; Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library, Acta Cryst. F72, 2016, 346-355. [PubMed]

112. R. Gaspari, C. Rechlin, A. Heine, G. Bottegoni, W. Rocchia, D. Schwarz, J. Bomke, H.D. Gerber, G. Klebe, A. Cavalli; Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies, J. Med. Chem. 59, 2016, 4245-4256. [PubMed]

111. E. Rühmann, M. Rupp, M. Betz, A. Heine, G. Klebe; Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures, ChemMedChem 11, 2016, 309-319. [PubMed]

2015

110. E. Rühmann, M. Betz, A. Heine, G. Klebe; Fragment Binding Can Be Either More Enthalpy-Driven or Entropy-Driven: Crystal Structures and Residual Hydration Patterns Suggest Why, J. Med. Chem. 58, 2015, 6960-6971. [PubMed]

109. J. Schiebel, N. Radeva, H. Köster, A. Metz, T. Krotzky, M. Kuhnert, W.E. Diederich, A. Heine, L. Neumann, C. Atmanene, D. Roecklin, V. Vivat-Hannah, J.P. Renaud, R. Meinecke, N. Schlinck, A. Sitte, F. Popp, M. Zeeb, G. Klebe; One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists, ChemMedChem 10, 2015, 1511-1521. [PubMed]

108. M. Stefek, M. Soltesova Prnova, M. Majekova, C. Rechlin, A. Heine, G. Klebe; Identification of Novel Aldose Reductase Inhibitors Based on Carboxymethylated Mercaptotriazinoindole Scaffold, J. Med. Chem. 58, 2015, 2649-2657. [PubMed]

107. M. Kuhnert, H. Köster, R. Bartholomäus, A.Y. Park, A. Shahim, A. Heine, H. Steuber, G. Klebe, W.E. Diederich; Tracing Binding Modes in Hit-to-Lead Optimization: Chameleon-Like Poses of Aspartic Protease Inhibitors, Angew. Chem. Int. Ed. Engl., 54, 2015, 2849-2853. [PubMed]

106. E. Rühmann, M. Betz, M. Fricke, A. Heine, M. Schäfer, G. Klebe; Thermodynamic signatures of fragment binding: Validation of direct versus displacement ITC titrations, Biochim. Biophys. Acta 1850, 2015, 647-656. [PubMed]

105. L.J. Barandun, F.R. Ehrmann, D. Zimmerli, F. Immekus, M. Giroud, C. Grünenfelder, W.B. Schweizer, B. Bernet, M. Betz, A. Heine, G. Klebe, F. Diederich; Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA–Guanine Transglycosylase (TGT), Chem. Eur. J. 21, 2015, 126-135. [PubMed]

2014

104. M. Neeb, M. Betz, A. Heine, L.J. Barandun, C. Hohn, F. Diederich, G. Klebe; Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme, J. Med. Chem. 57, 2014, 5566-5578. [PubMed]

103. M. Neeb, P. Czodrowski, A. Heine, L.J. Barandun, C. Hohn, F. Diederich, G. Klebe; Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme, J. Med. Chem. 57, 2014, 5554-5565. [PubMed]

102. A. Heine, G. Herrmann, T. Selmer, F. Terwesten, W. Buckel, K. Reuter; High resolution crystal structure of Clostridium propionicum β-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily, Proteins: Structure, Function, and Bioinformatics 82, 2014, 2041-2053. [PubMed]

101. S.G. Krimmer, M. Betz, A. Heine, G. Klebe; Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors, ChemMedChem 9, 2014, 833-846. [PubMed]

2013

100. M. Stieler, J. Weber, M. Hils, P. Kolb, A. Heine, C. Büchold, R. Pasternack, G. Klebe; Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants, Angew. Chem. Int. Ed. Engl. 52, 2013, 11930-11934. [PubMed]

99. L.J. Barandun, F. Immekus, P.C. Kohler, T. Ritschel, A. Heine, P. Orlando, G. Klebe, F. Diederich; High-affinity inhibitors of Zymomonas mobilis tRNA-guanine transglycosylase through convergent optimization, Acta Cryst. D69, 2013, 1798-1807. [PubMed]

98. I. Biela, N. Tidten-Luksch, F. Immekus, S. Glinca, T.X. Nguyen, H.D. Gerber, A. Heine, G. Klebe, K. Reuter; Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of its Eucaryotic Counterpart, as Inhibitor, PLoS ONE 8, 2013, e64240. [PubMed]

97. S. Wolters, M. Neeb, A. Berim, J. Schulze Wischeler, M. Petersen, A. Heine; Structural analysis of coniferyl alcohol 9-O-methyltransferase from Linum nodiflorum reveals a novel active-site environment, Acta Cryst. D69, 2013, 888-900. [PubMed]

96. A. Biela, N.N. Nasief, M. Betz, A. Heine, D. Hangauer, G. Klebe; Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin, Angew. Chem. Int. Ed. Engl., 52, 2013, 1822-1828. [PubMed]

2012

95. A. Biela, M. Betz, A. Heine, G. Klebe; Water Makes the Difference: Rearrangement of Water Solvation Layer Triggers Non-additivity of Functional Group Contributions in Protein-Ligand Binding, ChemMedChem 7, 2012, 1423-1434. [PubMed]

94. L.J. Barandun, F. Immekus, P.C. Kohler, S. Tonazzi, B. Wagner, S. Wendelspiess, T. Ritschel, A. Heine, M. Kansy, G. Klebe, F. Diederich; From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters, Chem. Eur. J. 18, 2012, 9246-9257. [PubMed]

93. A. Biela, F. Sielaff, F. Terwesten, A. Heine, T. Steinmetzer, G. Klebe; Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect, J. Med. Chem. 55, 2012, 6094-6110. [PubMed]

92. M. Hammami, E. Rühmann, E. Maurer, A. Heine, M. Gütschow, G. Klebe, T. Steinmetzer; New 3-amidinophenylalanine-derived inhibitors of matriptase, Med. Chem. Commun. 3, 2012, 807-813.

91. A. Biela, M. Khayat, H. Tan, J. Kong, A. Heine, D. Hangauer, G. Klebe; Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin, J. Mol. Biol. 418, 2012, 350-366. [PubMed]

90. J. Behnen, H. Köster, G. Neudert, T. Craan, A. Heine­, G. Klebe; Experimental and Computational Active Site Mapping as a Starting Point to Fragment-Based Lead Discovery, ChemMedChem 7, 2012, 248-261. [PubMed]

2011

89. H. Köster, T. Craan, S. Brass, C. Herhaus, M. Zentgraf, L. Neumann, A. Heine, G. Klebe; A Small Nonrule of 3 Compatible Fragment Library Provides High Hit Rate of Endothiapepsin Crystal Structures with Various Fragment Chemotypes, J. Med. Chem. 54, 2011, 7784-7796. [PubMed]

88. C. Koch, A. Heine, G. Klebe; Radiation damage reveals promising interaction position, J. Synchrotron Rad. 18, 2011, 782-789. [PubMed]

87. C. Koch, A. Heine, G. Klebe; Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase, Biochim. Biophys. Acta 1810, 2011, 879-887. [PubMed]

86. A. Blum, J. Böttcher, S. Dörr, A. Heine, G. Klebe W.E. Diederich; Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors, J. Mol. Biol. 410, 2011, 745-755. [PubMed]

85. J. Schulze Wischeler, D. Sun, N.U. Sandner, U. Linne, A. Heine, U. Koert, G. Klebe; Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry, Chem. Eur. J. 17, 2011, 5842-5851. [PubMed]

84. C. Koch, A. Heine, G. Klebe; Tracing the Detail: How Mutations Affect Binding Modes and Thermodynamic Signatures of Closely Related Aldose Reductase Inhibitors, J. Mol. Biol. 406, 2011, 700-712. [PubMed]

83. T. Brandt, N. Holzmann, L. Muley, M. Khayat, C. Wegscheid-Gerlach, B. Baum, A. Heine, D. Hangauer, G. Klebe; Congeneric but still distinct: How closeley-related trypsin ligands exhibit different thermodynamic and structural properties, J. Mol. Biol. 405, 2011, 1170-1187. [PubMed]

82. J. Schulze Wischeler, A. Heine, G. Klebe; Introduction of an Artificial Cu Binding Site at the Surface of CA II: Pitfalls of Rational Design Finally Scooped by Serendipity, Curr. Chem. Biol. 5, 2011, 1-8.

2010

81. J. Schulze Wischeler, A. Innocenti, D. Vullo, A. Agrawal, S.M. Cohen, A. Heine, C.T. Supuran, G. Klebe; Bidentate Zinc Chelators for α-Carbonic Anhydrases that Produce a Trigonal Bipyramidal Coordination Geometry, ChemMedChem 5, 2010, 1609-1615. [PubMed]

80. L. Englert, A. Biela, M. Zayed, A. Heine, D. Hangauer, G. Klebe; Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of phosphonamidate to the S1‘-pocket of thermolysin, Biochim. Biophys. Acta 1800, 2010, 1192-1202. [PubMed]

79. K. Reuter, M. Pittelkow, J. Bursy, A. Heine, T. Craan, E. Bremer; Synthesis of 5-Hydroxyectoine from Ectoine: Crystal Structure of the Non-Heme Iron(II) and 2-Oxoglutarate-Dependent Dioxygenase EctD, PLoS ONE 5, 2010, e10647. [PubMed]

78. V. Janiak, M. Petersen, M. Zentgraf, G. Klebe, A. Heine; Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth., Acta Cryst. D66, 2010, 593-603. [PubMed]

77. L. Englert, K. Silber, H. Steuber, S. Brass, B. Over, H.D. Gerber, A. Heine, W.E. Diederich, G. Klebe; Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition, ChemMedChem 5, 2010, 930-940. [PubMed]

76. B. Baum, L. Muley, M. Smolinski, A. Heine, D. Hangauer, G. Klebe; Non-additivity of Functional Group Contributions in Protein-Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry, J. Mol. Biol. 397, 2010, 1042-1054. [PubMed]

75. L. Muley, B. Baum, M. Smolinski, M. Freindorf, A. Heine, G. Klebe, D.G. Hangauer; Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors, J. Med. Chem. 53, 2010, 2126-2135. [PubMed]

2009

74. T. Ritschel, P.C. Kohler, G. Neudert, A. Heine, F. Diederich, G. Klebe; How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase, ChemMedChem 4, 2009, 2012-2023. [PubMed]

73. B. Baum, L. Muley, A. Heine, M. Smolinski, D. Hangauer, G. Klebe; Think Twice: Understanding the High Potency of Bis(phenyl)methane Inhibitors of Thrombin, J. Mol. Biol. 391, 2009, 552-564. [Pubmed]

72. B. Baum, M. Mohamed, M. Zayed, C. Gerlach, A. Heine, D. Hangauer, G. Klebe; More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin, J. Mol. Biol. 390, 2009, 56-69. [PubMed]

71. T. Ritschel, S. Hoertner, A. Heine, F. Diederich, G. Klebe; Crystal Structure Analysis and in Silico pK(a) Calculations Suggest Strong pK(a) Shifts of Ligands as Driving Force for High-Affinity Binding to TGT, ChemBioChem 10, 2009, 716-727. [PubMed]

2008

70. A. Blum, J. Böttcher, B. Sammet, T. Luksch, A. Heine, G. Klebe, W.E. Diederich; Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors, Bioorg. Med. Chem. 16, 2008, 8574-8586. [PubMed]

69. J. Böttcher, A. Blum, S. Dörr, A. Heine, W.E. Diederich, G. Klebe; Targeting the Open-Flap Conformation of HIV-1 Protease with Pyrrolidine-Based Inhibitors, ChemMedChem. 3, 2008, 1337-1344. [PubMed]

68. J. Böttcher, A. Blum, A. Heine, W.E. Diederich, G. Klebe; Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease, J. Mol. Biol. 383, 2008, 347-357. [PubMed]

67. H. Steuber, A. Heine, A. Podjarny, G. Klebe; Merging the Binding Sites of Aldose and Aldehyde Reductase for Detection of Inhibitor Selectivity-determining Features, J. Mol. Biol. 379, 2008, 991-1016. [PubMed]

66. A. Blum, J. Böttcher, A. Heine, G. Klebe, W.E. Diederich; Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold, J. Med. Chem. 51, 2008, 2078-2087. [PubMed]

65. E.W. Debler, G.F. Kaufmann, M.M. Meijler, A. Heine, J.M. Mee, G. Pljevaljcic, A.J. Di Bilio, P.G. Schultz, D.P. Millar, K.D. Janda, I.A. Wilson, H.B. Gray, R.A. Lerner; Deeply inverted electron-hole recombination in a luminescent antibody-stilbene complex, Science 319, 2008, 1232-1235. [PubMed]

2007

64. N. Tidten, B. Stengl, A. Heine, G.A. Garcia, G. Klebe, K. Reuter; Glutamate Versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies, J. Mol. Biol. 374, 2007, 764-776. [PubMed]

63. C. Gerlach, M. Smolinski, H. Steuber, C.A. Sotriffer, A. Heine, D. Hangauer, G. Klebe; Thermodynamic inhibition profile of a cyclopentyl- and a cyclohexyl derivative towards thrombin: The same, but for different reasons, Angew. Chem. Int. Ed. Engl., 46, 2007, 8511-8514. [PubMed]

62. K. Köhler, A. Hillebrecht, J. Schulze Wischeler, A. Innocenti, A. Heine, C.T. Supuran, G. Klebe; Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste, Angew. Chem. Int. Ed. Engl. 46, 2007, 7697-7699. [PubMed]

61. B. Stengl, E. A. Meyer, A. Heine, R. Brenk, F. Diederich, G. Klebe; Crystal Structures of tRNA-guanine Transglycosylase (TGT) in Complex with Novel and Potent Inhibitors Unravel Pronounced Induced-fit Adaptations and Suggest Dimer Formation Upon Substrate Binding, J. Mol. Biol. 370, 2007, 492-511. [PubMed]

60. H. Steuber, M. Zentgraf, C. LaMotta, S. Sartini, A. Heine, G. Klebe; Evidence for a Novel Binding Site Conformer of Aldose Reductase in Ligand-bound State, J. Mol. Biol. 369, 2007, 186-197. [PubMed]

59. H. Steuber, A. Heine, G. Klebe; Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution, J. Mol. Biol. 368, 2007, 618-638. [PubMed]

58. A. DiFenza, A. Heine, U. Koert, G. Klebe; Understanding Binding Selectivity toward Trypsin and Factor Xa: the Role of Aromatic Interactions, ChemMedChem 2, 2007, 297-308. [PubMed]

2006

57. H. Steuber, M. Zentgraf, C. Gerlach, C.A. Sotriffer, A. Heine, G. Klebe; Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallization Conditions, J. Mol. Biol 363, 2006, 174-187. [PubMed]

56. E. Specker, J. Böttcher, S. Brass, A. Heine, H. Lilie, A. Schoop, G. Müller, N. Griebenow, G. Klebe; Unexpected Novel Binding Mode of Pyrrolidine-Based Aspartyl Protease Inhibitors: Design, Synthesis and Crystal Structure in Complex with HIV Protease, ChemMedChem 1, 2006, 106-117. [PubMed]

55. H. Steuber, M. Zentgraf, A. Podjarny, A. Heine, G. Klebe; High-resolution Crystal Structure of Aldose Reductase Complexed with the Novel Sulfonyl-pyridazinone Inhibitor Exhibiting an Alternative Active Site Anchoring Group, J. Mol. Biol. 356, 2006, 45-56. [PubMed]

2005

54. E. Specker, J. Böttcher, A. Heine, C.A. Sotriffer, H. Lilie, A. Schoop, G. Müller, N. Griebenow, G. Klebe; Hydroxyethylene sulfones as a new scaffold to address aspartic proteases: design, synthesis, and structural characterization, J. Med. Chem. 48, 2005, 6607-6619. [PubMed]

53. R. Schiffmann, A. Heine, G. Klebe, C.D. Klein; Metal ions as cofactors for the binding of inhibitors to methionine aminopeptidase: a critical view of the relevance of in vitro metalloenzyme assays, Angew. Chem. Int. Ed. Engl. 44, 2005, 3620-3623. [PubMed]

52. E. Specker, J. Böttcher, H. Lilie, A. Heine, A. Schoop, G. Müller, N. Griebenow, G. Klebe; An old target revisited: two new privileged skeletons and an unexpected binding mode for HIV-protease inhibitors, Angew. Chem. Int. Ed. Engl. 44, 2005, 3140-3144. [PubMed]

51. E.W. Debler, S. Ito, F.P. Seebeck, A. Heine, D. Hilvert, I.A. Wilson; Structural origins of efficient proton abstraction from carbon by a catalytic antibody, Proc. Natl. Acad. Sci. USA 102, 2005, 4984-4989. [PubMed]

2004

50. W. Diederich, P. Haebel, A. Heine, K. Reuter, C. Sotriffer, G. Klebe; Neue Konzepte zur Arzneistoffsuche und Synthese, LaborPraxis 11, 2004, 24-26.

49. X. Zhu, F. Tanaka, Y. Hu, A. Heine, R. Fuller, G. Zhong, A.J. Olson, R.A. Lerner, C.F. BarbasIII, I.A. Wilson; The Origin of Enantioselectivity in Aldolase Antibodies: Crystal Structure, Site-Directed Mutagenesis, and Computational Analysis, J. Mol. Biol. 343, 2004, 1269-1280. [PubMed]

48. A. Heine, J.G. Luz, C.-H. Wong, I.A. Wilson; Analysis of the Class I Aldolase Binding Site Architecture Based on the Crystal Structure of 2-Deoxyribose-5-phosphate Aldolase at 0.99A Resolution, J. Mol. Biol. 343, 2004, 1019-1034. [PubMed]

47. T. Sgraja, J. Ulschmid, K. Becker, S. Schneuwly, G. Klebe, K. Reuter, A. Heine; Structural Insights into the Neuroprotective-acting Carbonyl Reductase Sniffer of Drosophila melanogaster, J. Mol. Biol. 342, 2004, 1613-1624. [PubMed]

46. A. Heine, J.M. Canaves, F. von Delft, L.S. Brinen, X. Dai, A.M. Deacon, M.A. Elsliger, S. Eshaghi, R. Floyd, A. Godzik, C. Grittini, S.K. Grzechnik, C. Guda, L. Jaroszewski, C. Karlak, H.E. Klock, E. Koesema, J.S. Kovarik, A. Kreusch, P. Kuhn, S.A. Lesley, D. McMullan, T.M. McPhillips, M.A. Miller, M.D. Miller, A. Morse, K. Moy, J. Ouyang, R. Page, A. Robb, K. Rodrigues, R. Schwarzenbacher, T.L. Selby, G. Spraggon, R.C. Stevens, H. van den Bedem, J. Velasquez, J. Vincent, X. Wang, B. West, G. Wolf, K.O. Hodgson, J. Wooley, I.A. Wilson; Crystal structure of O-acetylserine sulfhydrylase (TM0665) from Thermotoga maritima at 1.8 Å resolution, Proteins: Structure, Function, and Genetics 56, 2004, 387-391. [PubMed]

45. A. Weber, A. Casini, A. Heine, D. Kuhn, C.T. Supuran, A. Scozzafava, G. Klebe; Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition, J. Med. Chem. 47, 2004, 550-557. [PubMed]

2003

44. R. Brenk, M.T. Stubbs, A. Heine, K. Reuter, G. Klebe; Flexible Adaptations in the Structure of the tRNA-Modifying Enzyme tRNA-Guanine Transglycosylase and Their Implications for Substrate Selectivity, Reaction Mechanism and Structure-Based Drug Design, Chembiochem 4, 2003, 1066-1077. [PubMed]

43. C. Rader, J.M. Turner, A. Heine, D. Shabat, S.C. Sinha, I.A. Wilson, R.A. Lerner, C.F. Barbas III; A humanized aldolase antibody for selective chemotherapy and adaptor immunotherapy, J. Mol. Biol. 332, 2003, 889-899. [PubMed]

42. L.M. Hunsicker-Wang, A. Heine, Y. Chen, E.P. Luna, T. Todaro, Y.M. Zhang, P.A. Williams, D.E. McRee, J.Hirst, C.D. Stout, J.A. Fee; High-Resolution Structure of the Soluble, Respiratory-Type Rieske Protein from Thermus thermophilus: Analysis and Comparison, Biochemistry 42, 2003, 7303-7317. [PubMed]

41. X. Zhu, A. Heine, F. Monnat, K.N. Houk, K.D. Janda, I.A. Wilson; Structural Basis for Antibody Catalysis of a Cationic Cyclization Reaction, J. Mol. Biol. 329, 2003, 69-83. [PubMed]

40. M. Wada, C.-C. Hsu, D. Franke, M. Mitchell, A. Heine, I.A. Wilson, C.-H. Wong; Directed Evolution of N-Acetylneuraminic Acid Aldolase to Catalyze Enantiomeric Aldol Reactions, Bioorg. Med. Chem. 11, 2003, 2091-2098. [PubMed]

39. G. DeSantis, J. Liu, D.P. Clark, A. Heine, I.A. Wilson, C.-H. Wong; Structure-Based Mutagenesis Approaches Toward Expanding the Substrate Specificity of D-2-Deoxyribose-5-phosphate Aldolase, Bioorg. Med. Chem. 11, 2003, 43-52. [PubMed]

2002

38. N.A. Larsen, A. Heine, P. dePrada, E.-R. Redwan, T.O. Yeates, D.W. Landry, I.A. Wilson; Structure determination of a cocaine hydrolytic antibody from a pseudomerohedrally twinned crystal, Acta Crystallogr. D58, 2002, 2055-2059. [PubMed]

2001

37. N.A. Larsen, A. Heine, L. Crane, B.F. Cravatt, R.A. Lerner, I.A. Wilson; Structural Basis for a Disfavored Elimination Reaction in Catalytic Antibody 1D4, J. Mol. Biol. 314, 2001, 93-102. [PubMed]

36. A. Heine, G. DeSantis, J.G. Luz, M. Mitchell, C.-H. Wong, I.A. Wilson; Observation of Covalent Intermediates in an Enzyme Mechanism at Atomic Resolution, Science 294, 2001, 369-374. [PubMed]

35. N.A. Larsen, B. Zhou, A. Heine, P.Wirsching, K.D. Janda, I.A. Wilson; Crystal Structure of a Cocaine-binding Antibody, J. Mol. Biol 311, 2001, 9-15. [PubMed]

2000

34. A. Karlstrom, G. Zhong, C. Rader, N.A. Larsen, A. Heine, R. Fuller, B. List, F. Tanaka, I.A. Wilson, C.F. BarbasIII, R.A. Lerner; Using antibody catalysis to study the outcome of multiple evolutionary trials of a chemical task, Proc. Natl. Acad. Sci. USA 97, 2000, 3878-3883. [PubMed]

33. P. Luan, A. Heine, K. Zeng, B. Moyer, S.E. Greasley, P. Kuhn, W.E. Balch, I.A. Wilson; A New Functional Domain of Guanine Nucleotide Dissociation Inhibitor (alpha-GDI) Involved in Rab Recycling, Traffic 1, 2000, 270-281. [PubMed]

1998

32. A. Heine, E.A. Stura, J.T. Yli-Kauhaluoma, C. Gao, Q. Deng, B.R. Beno, K.N. Houk, K.D. Janda, I.A. Wilson; An Antibody exo Diels-Alderase-Inhibitor Complex at 1.95 Å Resolution, Science 279, 1998, 1934-1940. [PubMed]

1997

31. C.F. Barbas III, A. Heine, G. Zhong, T. Hoffmann, S. Gramatikova, R. Björnstedt, B. List, J. Anderson, E.A. Stura, I.A. Wilson, R.A. Lerner; Immune Versus Natural Selection: Antibody Aldolases with Enzymic Rates But Broader Scope, Science 278, 1997, 2085-2092. [PubMed]

30. A. Heine, D. Stalke; Lithium tetrahydroborate diethyl ether solvate [Et2O x LiBH4] , a structure which consists of polymeric ribbons and contains µ4-hydrogen atoms, J. Organomet. Chem. 542, 1997, 25-28.

1996

29. M.R. Haynes, A. Heine, I.A. Wilson; Catalytic Antibody Structures: An Early Assessment, Israel. J. Chemistry 36, 1996, 133-142.

1995

28. W. Luthin, J.G. Stratmann, G. Elter, A. Meller, A. Heine, H. Gornitzka; The 2,6-diisopropyl-phenyl group as a bulky substituent in boron-nitrogen compounds, Z. Anorg. Allg. Chem. 621(12), 1995, 1995-2000.

27. G.M. Sheldrick, A. Heine, K. Schmidt-Bäse, E. Pohl, P.G. Jones, E. Paulus, M.J. Waring; Structures of Quinoxaline Antibiotics, Acta Crystallogr. B51, 1995, 987-999. [PubMed]

26. E. Pohl, A. Heine, G.M. Sheldrick, Z. Dauter, T. Schneider, K.S. Wilson, J. Kallen; Comparison of Different X-ray Detector Systems using the Crystal Structure of Octreotide, Acta Crystallogr. D51, 1995, 60-68. [PubMed]

25. E. Pohl, A. Heine, G.M. Sheldrick, Z. Dauter, K.S. Wilson, J. Kallen, W. Huber, P.J. Pfäffli; Structure of Octreotide, a Somastatin Analogue, Acta Crystallogr. D51, 1995, 48-59. [PubMed]

1994

24. W. Maringgele, A. Heine, M. Noltemeyer, A. Meller; Reaktionen der Enthalogenierungs-produkte von Dichlor(diisopropylamino)boran mit Olefinen in n-Hexan, J. Organomet. Chem. 468, 1994, 25-35.

23. A. Heine, D. Stalke; Synthesis and Structure of the Disilagermirane R2Ge(SiR2)2 and the Solvent-Separated Ion Pair [Li(12-crown-4)2][GeR3]; R = SiMe3, Angew. Chem. Int. Ed. Engl. 33, 1994, 113-115.

22. A. Heine, R. Herbst-Irmer, D. Stalke, W. Kühnle, K.A. Zachariasse; Structure and Crystal Packing of 4-Aminobenzonitriles and 3,5-Dimethyl-4-Aminobenzonitriles at Various Temperatures, Acta Crystallogr. B50, 1994, 363-373.

21. R. Hasselbring, H.W. Roesky, A. Heine, D. Stalke, G.M. Sheldrick; Neue Cyclo-phosphazene mit Metallen der III. Hauptgruppe als Ringbausteine, Z. Naturforsch. 49b, 1994, 43-49.

1993

20. A. Heine, R. Herbst-Irmer, D. Stalke; [Cu2R2BrLi(thf)3], R = Si(SiMe3)3 - a Complex containing Five-coordinate Silicon in a Three-centre Two electron Bond, J. Chem. Soc., Chem. Commun., 1993, 1729-1731.

19. D. Stalke, T. Kottke, A. Heine; Metastabile Organometallverbindungen des Lithiums; GIT Fachz. Lab. 37, 1993, 1096-1097.

18. H. Oehme, R. Wustrack, A. Heine, G.M. Sheldrick, D. Stalke; Strukturuntersuchungen an den Produkten aus der Reaktion des Tris(trimethylsilyl)silyllithium mit Aceton, J. Organomet. Chem. 452, 1993, 33-39.

17. A. Heine, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke; Structural Characterization of two modifications of Tris(trimethylsilyl)silyl-lithium·3THF - a compound with a 29Si-7Li NMR Coupling, Inorg.Chem., 32, 1993, 2694-2698.

16. A. Heine, D. Stalke; Preparation and Structure of Two Highly Reactive Intermediates: [Li(thf)4][Cu5Cl4{Si(SiMe3)3}2] and [Li(thf)4][AlCl3Si(SiMe3)3], Angew. Chem. 105, 1993, 92-95; Angew. Chem., Int. Ed. Engl. 32, 1993, 121-122.

1992

15. H.J. Koch, S. Schulz, H.W. Roesky, M. Noltemeyer, H.G. Schmidt, A. Heine, R. Herbst-Irmer, D. Stalke, G.M. Sheldrick; Synthese und Struktur von CpAlCl2-Verbindungen mit sterisch anspruchsvollen Substituenten, Chem. Ber. 125, 1992, 1107-1109.

14. A. Heine, D. Stalke; Structures of Two Highly Reactive Intermediates upon LiAlH4 Reduction in the Solid State and in Solution: [(Me3Si)2NAlH3Li 2Et2O]2 and [(Me3Si)2N]2AlH2Li 2Et2O, Angew. Chem. 104, 1992, 941-942; Angew. Chem., Int. Ed. Engl. 31, 1992, 854-855.

13. C.D. Habben, A. Heine, G.M. Sheldrick, D. Stalke; Synthese und Kristallstruktur von 1,3-Di-tert-butyl-4,4-di-methyl-2-pentafluorphenyl-4,2-stannabora-cyclobutan, Z. Naturforsch. 47b, 1992, 1367-1369.

12. C.D. Habben, A. Heine, D. Stalke, G.M. Sheldrick; Synthese und Eigenschaften von 1,2,7,3,6-Thiadiazadiborepinen, Kristallstruktur des 2,7-Di-tert-butyl-3,6-dimethyl-3,6-dihydrobenzo-1,2,7,3,6thiadiazadiborepins, Z. Naturforsch. 47b, 1992, 697-701.

11. W. Luthin, G. Elter, A. Heine, D. Stalke, G.M. Sheldrick, A. Meller; Supermesityl-stabilisierte Iminoborane, Z. anorg. allg. Chemie 608, 1992, 147-152.

1991

10. A. Meller, C. Böker, U. Seebold, D. Bromm, W. Maringgele, A. Heine, R. Herbst-Irmer, E. Pohl, D. Stalke, M. Noltemeyer, G.M. Sheldrick; Zweifache Borylierung von Benzol-derivaten mit (Diisoalkylamino)boradiyl-Einheiten, Chem. Ber. 124, 1991, 1907-1912.

9. W. Maringgele, D. Stalke, A. Heine, A. Meller; Reactions of diisopropylcarbodiimide with dehalogenation products of (diisopropylamino)difluoroborane, Europ. J. Solid State Inorg. Chem. 28, 1991, 867-881.

8. C.D. Habben, A. Heine, G.M. Sheldrick, D. Stalke, M. Bühl, P.v.R. Schleyer; Synthese und Eigenschaften von 1,2,4,3-Thiadiazaboretidinen. Kristallstruktur des 2,4-Di-tert-butyl-3-phenyl-1,2,4,3-thiadiazaboretidins, Chem. Ber. 124, 1991, 47-50.

7. W. Maringgele, U. Seebold, A. Heine, D. Stalke, M. Noltemeyer, G.M. Sheldrick, A. Meller; A Tricyclic Ring System of Six Carbon and Five Boron Atoms from Monoalkyl-benzene and Five Formal Borene Units, Organometallics 10, 1991, 2097-2098.

1990

6. A. Heine, D. Fest, D. Stalke, C.D. Habben, A. Meller, G.M. Sheldrick; Synthesis and X-Ray Crystal Structure of a Tricyclic Lead-Nitrogen-Boron Heterocycle, J. Chem. Soc., Chem. Commun., 1990, 742-743.

5. A. Meller, D. Bromm, W. Maringgele, A. Heine, D. Stalke, G.M. Sheldrick; 1,4,6-Tris(di-isopropylamino)-1,4,6-tribora-spiro[4.4]nona-2,8-diene from the Reaction of Benzene with Subvalent Boron Species, J. Chem. Soc., Chem. Commun., 1990, 741-742.

4. W. Maringgele, D. Stalke, A. Heine, A. Meller, G.M. Sheldrick; 9-Diisopropylamino-9-borabicyclo[4.2.1]nona-2,4,7-triene from the Reaction of Cyclooctatetraene with Sodium-Potassium Alloy and Dihalogeno(diisopropylamino)boranes, Chem. Ber. 123, 1990, 489-490.

3. A. Meller, D. Bromm, W. Maringgele, A. Heine, D. Stalke, G.M. Sheldrick; An Uncomplexed 1,2,3-Triborolane Derivative, Chem. Ber. 123, 1990, 293-294.

2. D. Bromm, D. Stalke, A. Heine, A. Meller, G.M. Sheldrick; 2,5-Dihydroborole und 1,3-Dihydro-1,3-diborete aus 1,3-Dienen und aus Alkinen durch Umsetzung mit Dichlor-(diisopropylamino)boran und Alkalimetallen, J. Organomet. Chem. 386, 1990, 1-7.

1988

1. M.L. Hyde, M. Sisemore, A. Attaran, A. Draganescu, K. Ezaz-Nikpay, A. Heine, A. Liegeois, W.C. Stueben, W.C. Jolly; Further Study of the Sabatier Effect, J. Imag. Sci. 32, 1988, 85-89.

Vorträge und Poster Präsentationen

1. A. Heine; Dependence of Carbon-Hydrogen Bond Lengths on Temperature, BCA Spring Meeting, Sheffield, March 25-28, 1991.

2. A. Heine, Neuere Ergebnisse in der Siliciumchemie, Mineralogisch Kristallographisches Seminar, Göttingen, May 25, 1993.

3. A. Heine, M.R. Haynes, E.A. Stura, I.A. Wilson; Crystallization of Catalytic Antibodies, 12th West Coast Protein Crystallography Workshop, Assilomar, March 12-15, 1995.

4. A. Heine, Tutor in SHELX-Workshop, ACA Meeting, Montreal, July 23, 1995.

5. A. Heine, M.R. Haynes, E.A. Stura, I.A. Wilson; Crystallization of Catalytic Antibodies, ACA Meeting, Montreal, July 24-29, 1995.

6. A. Heine, E.A. Stura, K.D. Janda, C.F. Barbas III, R.A. Lerner, I.A. Wilson; Structural Studies of Catalytic Antibodies, IUCr Meeting, Seattle, August 8-17, 1996.

7. A. Heine, E.A. Stura, K.D. Janda, C.F. Barbas III, R.A. Lerner, I.A. Wilson; Structural Studies of Catalytic Antibodies, 13th West Coast Protein Crystallography Workshop, Assilomar, March 15-18, 1997.

8. A. Heine, E.A. Stura, J.G. Luz, C.F. Barbas III, C.-H. Wong, R.A. Lerner, I.A. Wilson; Structural Studies of Aldolases, 14th West Coast Protein Crystallography Workshop, Assilomar, March 14-17, 1999.

9. A. Heine, E.A. Stura, J.G. Luz, C.F. Barbas III, C.-H. Wong, R.A. Lerner, I.A. Wilson; Antibody versus enzyme catalysis: Structural studies of aldolases, IUCr Meeting, Glasgow, Scotland, August 4-13, 1999.

10. A. Heine, J.G. Luz, G. DeSantis, C.-H. Wong, I.A. Wilson; Insights Into the Mechanism of an Aldolase Enzyme Determined at Ultra-High Resolution, ACA Meeting, St. Paul, July 22-27, 2000.

11. A. Heine, J.G. Luz, G. DeSantis, C.H. Wong, I.A. Wilson; The Advantage of Ultra-High Resolution Data for Probing the Mechanism of an Aldolase Enzyme, La Jolla Protein Crystallography Seminars, La Jolla, November 15, 2000.

12. A. Heine, J.G. Luz, G. DeSantis, C.H. Wong, I.A. Wilson; The Advantage of Ultra-High Resolution Data for Probing the Mechanism of an Aldolase Enzyme, 15th West Coast Protein Crystallography Workshop, Assilomar, March 25-28, 2001.

13. A. Heine, J. Toker, P. Wentworth, K. Janda, I.A. Wilson; High Resolution Study of an Antibody Catalyzing a Bimolecular Cycloaddition Reaction, ACA Meeting, San Antonio, May 25-30, 2002.

14. A. Heine; Structural Studies of Catalytic Antibodies, Pharmaceutical Colloquium, University Marburg, December 16, 2002.

15. A. Heine; Antibody versus Enzyme Catalysis: Structural Studies of Diels-Alder Antibodies and Aldolases, Max-Planck-Institut f. Kohlenforschung Muehlheim, March 18, 2003.

16. A. Heine; Antibody versus Enzyme Catalysis: Structural Studies of Diels-Alder Antibodies and Aldolases, Graduiertenkolleg, University Marburg, April 29, 2003.

17. A. Heine, T. Selmer, G. Klebe, K. Reuter; Ultra-High Resolution Structure of a beta-alanyl-CoA Ammonia Lyase (ACL), ECM Meeting, Budapest, Hungary, August 26-31, 2004.

18. A. Heine, V. Janiak, M. Petersen, G. Klebe; X-ray Structure Determination of Hydroxyphenyl-pyruvate Reductase at 1.47Å Resolution, IUCr Meeting, Florence, Italy, August 23-31, 2005.

19. A. Heine, H. Steuber, J. Boettcher, V. Honndorf, G. Klebe; Crystallographic Pitfalls in Structure Based Drug Design, ACA Meeting, Salt Lake City, USA, July 21-26, 2007.

20. A. Heine, J. Böttcher, T. Ritschel, A. Blum, B. Sammet, S. Hoertner, P. Kohler, F. Diederich, W.E. Diederich, G. Klebe; Structure-based drug design in HIV protease- and tRNA-guanine transglycosylase inhibitor development, IUCr Meeting, Osaka, Japan, August 23-31, 2008.

21. A. Heine, T. Ritschel, S. Hoertner, P. Kohler, F. Diederich, G. Klebe; Investigation of protein-ligand interactions to aid structure-based drug design in tRNA-guanine transglycosylase inhibitor development, XIX West Coast Protein Crystallography Workshop, Pacific Grove, USA, April 5-8, 2009.

22. A. Heine, J. Behnen, H. Köster, T. Craan, S. Brass, G. Klebe; Molecular Probes as Starting Point for Structure-based Lead Development, IUCr Meeting, Madrid, Spain, August 22-30, 2011.

23. A. Heine; Starting Small and Getting Bigger: Molecular Probes as Starting Point for Structure-based Lead Development, Università G. d’Annunzio, Chieti, Italy, February 21. 2012.

24. A. Heine; Starting Small and Getting Bigger: From Molecular Probes to Fragments and Lead Structures, BESSY - Helmholtz Zentrum Berlin, February 29, 2012.

25. A. Heine, J. Behnen, H. Köster, T. Craan, S. Brass, G. Klebe; Molecular Probes as Starting Point for Structure-Based Lead Development, Discovery Chemistry Congress - Fragment Based Lead Discovery, March 13-14, 2012.

26. A. Heine; Starting Small and Getting Bigger: Molecular Probes as Starting Point for Structure-based Lead Development, Synmikro Symposium, LOEWE-Zentrum für Synthetische Mikrobiologie, Marburg, April 05, 2012.

27. A. Heine; Starting Small and Getting Bigger: From Molecular Probes to Fragments and Leads, La Jolla Institute for Allergy & Immunology, La Jolla, USA, May 03, 2012.

28. A. Heine; Molecular Probes and Fragments in Structure Based Drug Discovery, Workshop on Instrumentation & Science, Incoatec, Geesthacht, June 1, 2012.

29. A. Heine, J. Behnen, H. Köster, T. Craan, S. Brass, G. Klebe; Starting Small and Getting Bigger: From Molecular Probes to Fragments and Leads, European Crystallographic Meeting, Bergen, Norway, August 7-11, 2012.

30. A. Heine; Little Ones Grow Faster: From Probes to Fragments and Leads, Fourth RSC-BMCS Fragment-based Drug Discovery Meeting, Oxford, Didcot, UK, March 3-5, 2013.

31. A. Heine, H. Köster, T. Craan, S. Brass, C. Herhaus, M. Zentgraf, L. Neumann, G. Klebe; Design of a small fragment library and its validation on endothiapepsin, Discovery Chemistry Congress - Fragment Based Lead Discovery, München, March 19-20, 2013.

32. A. Heine; Crystallographic fragment screening: challenges, opportunities and lessons learned, G. Klebe: International Workshop 'The Aspect of Time in Drug Design', Schloss Rauischholzhausen, Marburg, March 26, 2014

33. A. Heine, N. Radeva, J. Schiebel, A. Park, H. Köster, M. Ühlein, K. Sparta, M.S. Weiss, U. Mueller, G. Klebe; Crystallographic fragment screening: challenges, opportunities, lessons learned, IUCr Meeting, Montreal, Canada, August 5-12, 2014.

34. A. Heine, J. Schiebel, N. Radeva, A. Metz, F.U. Huschmann, M. Ühlein, K. Sparta, M.S. Weiss, U. Mueller, G. Klebe; Crystallographic Screening of an Entire Fragment Library, 5th Murnau Conference on Structural Biology, Murnau, September 10 - 13, 2014.

35. A. Heine; Crystallographic fragment screening - challenges, opportunities and lessons learned, Deutsche Gesellschaft für Kristallographie, Göttingen, March 18, 2015.

36. A. Heine; Crystallographic Fragment Screening: Searching for Small Molecules in Protein Structures, B. Dittrich: IμS 500 Workshop, Göttingen, July 09, 2015.

37. A. Heine, J. Schiebel, N. Radeva, A. Metz, F.U. Huschmann, M. Ühlein, K. Sparta, M.S. Weiss, U. Mueller, G. Klebe; Crystallographic fragment screening: challenges, opportunities and lessons learned, 29th European Crystallography Meeting, Rovinj, Croatia, August 23 - 28, 2015.

38. A. Heine, J. Schiebel, N. Radeva, A. Metz, F.U. Huschmann, M. Ühlein, K. Sparta, M.S. Weiss, U. Mueller, G. Klebe; Crystallographic fragment screening: challenges, opportunities and lessons learned, Seventh Joint BER II and BESSY II User Meeting, Berlin, December 09 -11, 2015.

39. Andreas Heine, Christof Siefker, Namir Abazi, Steffen Glöckner, Nicole Bertoletti, Engi Hassaan, Francesca Magari, Alexander Metz, Manfred S. Weiss, Gerhard Klebe; Validation of a 96-Fragment Library for Crystallographic Screening, IUCr Meeting, Hyderabad, India, August 21-28, 2017.

40. Andreas Heine, Christof Siefker, Namir Abazi, Steffen Glöckner, Nicole Bertoletti, Engi Hassaan, Francesca Magari, Alexander Metz, Manfred S. Weiss, Gerhard Klebe; Crystallographic Fragment Screening, The Future of Structural Biology within the Röntgen-Ångström-Cluster, Greifswald, October 09-10, 2017.

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