Active Site Binding Modes of HIV-1 Integrase Inhibitors von Sotriffer, Christoph A, Ni, McCammon, J. Andrew

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Ordered Water and Ligand Mobility in the HIV-1 Integrase-5CITEP Complex:  A Molecular Dynamics Study von Ni, Sotriffer, Christoph A, McCammon, J. Andrew

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Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations von Klebe, G, Krämer, O, Sotriffer, C

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Structural and energetic determinants for enantiopreferences in kinetic resolution of lipases von Bocola, M., Stubbs, M.T., Sotriffer, C., Hauer, B., Friedrich, T., Dittrich, K., Klebe, G.

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Automated Docking of Ligands to Antibodies: Methods and Applications von Sotriffer, Christoph A., Flader, Wolfgang, Winger, Rudolf H., Rode, Bernd M., Liedl, Klaus R., Varga, Janos M.

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Elbow Flexibility and Ligand-Induced Domain Rearrangements in Antibody Fab NC6.8: Large Effects of a Small Hapten von Sotriffer, Christoph A., Rode, Bernd M., Varga, Janos M., Liedl, Klaus R.

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Discovery of a Novel Binding Trench in HIV Integrase von Schames, Julie R., Henchman, Richard H., Siegel, Jay S., Sotriffer, Christoph A., Ni, Haihong, McCammon, J. Andrew

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Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations von Sotriffer, Christoph A., Krämer, Oliver, Klebe, Gerhard

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Comparative Molecular Field Analysis of Haptens Docked to the Multispecific Antibody IgE(Lb4) von Gamper, Armin M, Winger, Rudolf H, Liedl, Klaus R, Sotriffer, Christoph A, Varga, Janos M, Kroemer, Romano T, Rode, Bernd M

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Understanding oligomerization in 3α-hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni: An in silico approach and evidence for an active protein von Hoffmann, Frank, Sotriffer, Christoph, Evers, Andreas, Xiong, Guangming, Maser, Edmund

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“In Situ Cross-Docking” To Simultaneously Address Multiple Targets von Sotriffer, Christoph A, Dramburg, Ingo

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Application of multivariate data analysis methods to comparative molecular field analysis (CoMFA) data: proton affinities and pKa prediction for nucleic acids components von Gargallo, R, Sotriffer, C A, Liedl, K R, Rode, B M

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Identification and mapping of small-molecule binding sites in proteins: computational tools for structure-based drug design von Sotriffer, Christoph, Klebe, Gerhard

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Docking into Knowledge-Based Potential Fields:  A Comparative Evaluation of DrugScore von Sotriffer, Christoph A, Gohlke, Holger, Klebe, Gerhard

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Ligand Binding by Antibody IgE Lb4: Assessment of Binding Site Preferences Using Microcalorimetry, Docking, and Free Energy Simulations von Sotriffer, Christoph A., Flader, Wolfgang, Cooper, Alan, Rode, Bernd M., Linthicum, D. Scott, Liedl, Klaus R., Varga, Janos M.

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Ligand-induced domain movement in an antibody Fab: molecular dynamics studies confirm the unique domain movement observed experimentally for Fab NC6.8 upon complexation and reveal... von Sotriffer, C A, Liedl, K R, Linthicum, D S, Rode, B M, Varga, J M

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Thalassiolins A–C: new marine-derived inhibitors of HIV cDNA integrase von Rowley, David C, Hansen, Mark S.T, Rhodes, Denise, Sotriffer, Christoph A, Ni, Haihong, McCammon, J.Andrew, Bushman, Frederic D, Fenical, William

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Probing dynamic water molecules with rigid-ligand complexes von Cappel, D, Sotriffer, CA

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Combining SFCscore with Random Forests leads to improved affinity prediction for protein-ligand complexes von Zilian, D, Sotriffer, CA

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Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analysed by computer-aided automated docking von Sotriffer, C.A., Liedl, K.R., Winger, R.H., Gamper, A.M., Kroemer, R.T., Linthicum, D.S., Rode, B.-M., Varga, J.M.

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