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

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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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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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Prediction of IgE(Lb4)-ligand complex structures by automated docking von Winger, R. H., Liedl, K. R., Sotriffer, C. A., Gamper, A. M., Rode, B. M., Kroemer, R. T., Varga, J. M.

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

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

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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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Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4 von Sotriffer, C A, Winger, R H, Liedl, K R, Rode, B M, Varga, J M

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HIV-1 Integrase Inhibitor Interactions at the Active Site:  Prediction of Binding Modes Unaffected by Crystal Packing von Sotriffer, Christoph A, Ni, Haihong, McCammon, J. Andrew

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A simple electrostatic switch important in the activation of type I protein kinase A by cyclic AMP von Vigil, Dominico, Lin, Jung‐Hsin, Sotriffer, Christoph A., Pennypacker, Juniper K., McCammon, J. Andrew, Taylor, Susan S.

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