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Ghayor, Chafik; Gjoksi, Bebeka; Dong, Jing; Siegenthaler, Barbara; Caflisch, Amedeo; Weber, Franz E (2017). N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment. Scientific Reports, 7:42108.

Marchand, Jean-Rémy; Lolli, Graziano; Caflisch, Amedeo (2016). Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation. Journal of Medicinal Chemistry, 59(21):9919-9927.

Zhu, Jian; Caflisch, Amedeo (2016). Twenty crystal structures of bromodomain and PHD finger containing protein 1 (BRPF1)/ligand complexes reveal conserved binding motifs and rare interactions. Journal of Medicinal Chemistry, 59(11):5555-5561.

Lolli, Graziano; Caflisch, Amedeo (2016). High-Throughput Fragment Docking into the BAZ2B Bromodomain: Efficient in Silico Screening for X-Ray Crystallography. ACS Chemical Biology, 11(3):800-807.

Xu, Min; Caflisch, Amedeo; Hamm, Peter (2016). Protein Structural Memory Influences Ligand Binding Mode(s) and Unbinding Rates. Journal of Chemical Theory and Computation, 12(3):1393-1399.

Ben Halima, Saoussen; Mishra, Sabyashachi; Raja, K Muruga Poopathi; Willem, Michael; Baici, Antonio; Simons, Kai; Brüstle, Oliver; Koch, Philipp; Haass, Christian; Caflisch, Amedeo; Rajendran, Lawrence (2016). Specific Inhibition of β-Secretase Processing of the Alzheimer Disease Amyloid Precursor Protein. Cell Reports, 14(9):2127-2141.

Roos, Martina; Pradère, Ugo; Ngondo, Richard P; Behera, Alok; Allegrini, Sara; Civenni, Gianluca; Zagalak, Julian A; Marchand, Jean-Rémy; Menzi, Mirjam; Towbin, Harry; Scheuermann, Jörg; Neri, Dario; Caflisch, Amedeo; Catapano, Carlo V; Ciaudo, Constance; Hall, Jonathan (2016). A Small-Molecule Inhibitor of Lin28. ACS Chemical Biology, 11(10):2773-2781.

Reichen, Christian; Hansen, Simon; Forzani, Cristina; Honegger, Annemarie; Fleishman, Sarel J; Zhou, Ting; Parmeggiani, Fabio; Ernst, Patrick; Madhurantakam, Chaithanya; Ewald, Christina; Mittl, Peer R E; Zerbe, Oliver; Baker, David; Caflisch, Amedeo; Plückthun, Andreas (2016). Computationally Designed Armadillo Repeat Proteins for Modular Peptide Recognition. Journal of Molecular Biology, 428(22):4467-4489.

Müller, Christian S; Knehans, Tim; Davydov, Dmitri R; Bounds, Patricia L; von Mandach, Ursula; Halpert, James R; Caflisch, Amedeo; Koppenol, Willem H (2016). Correction to concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations. Biochemistry, 55(39):5647.

Meyer, Peter A; Socias, Stephanie; Key, Jason; Ransey, Elizabeth; Tjon, Emily C; Buschiazzo, Alejandro; Lei, Ming; Botka, Chris; Withrow, James; Neau, David; Rajashankar, Kanagalaghatta; Anderson, Karen S; Baxter, Richard H; Blacklow, Stephen C; Boggon, Titus J; Bonvin, Alexandre M J J; Borek, Dominika; Brett, Tom J; Caflisch, Amedeo; Chang, Chung-I; Chazin, Walter J; Corbett, Kevin D; Cosgrove, Michael S; Crosson, Sean; Dhe-Paganon, Sirano; Di Cera, Enrico; Drennan, Catherine L; Eck, Michael J; Eichman, Brandt F; Fan, Qing R; Ferré-D'Amaré, Adrian R; Christopher Fromme, J; Garcia, K Christopher; Gaudet, Rachelle; Gong, Peng; Harrison, Stephen C; Heldwein, Ekaterina E; Jia, Zongchao; Keenan, Robert J; Kruse, Andrew C; Kvansakul, Marc; McLellan, Jason S; Modis, Yorgo; Nam, Yunsun; Otwinowski, Zbyszek; Pai, Emil F; Pereira, Pedro José Barbosa; Petosa, Carlo; Raman, C S; Rapoport, Tom A; Roll-Mecak, Antonina; Rosen, Michael K; Rudenko, Gabby; Schlessinger, Joseph; Schwartz, Thomas U; Shamoo, Yousif; Sondermann, Holger; Tao, Yizhi J; Tolia, Niraj H; Tsodikov, Oleg V; Westover, Kenneth D; Wu, Hao; Foster, Ian; Fraser, James S; Maia, Filipe R N C; Gonen, Tamir; Kirchhausen, Tom; Diederichs, Kay; Crosas, Mercè; Sliz, Piotr (2016). Data publication with the structural biology data grid supports live analysis. Nature Communications, 7:10882.

Arnon, Zohar A; Vitalis, Andreas; Levin, Aviad; Michaels, Thomas C T; Caflisch, Amedeo; Knowles, Tuomas P J; Adler-Abramovich, Lihi; Gazit, Ehud (2016). Dynamic microfluidic control of supramolecular peptide self-assembly. Nature Communications, 7:13190.

Unzue, Andrea; Xu, Ming; Dong, Jing; Wiedmer, Lars; Spiliotopoulos, Dimitrios; Caflisch, Amedeo; Nevado, Cristina (2016). Fragment-based design of selective nanomolar ligands of the crebbp bromodomain. Journal of Medicinal Chemistry, 59(4):1350-1356.

Spiliotopoulos, Dimitrios; Caflisch, Amedeo (2016). Fragment-based in silico screening of bromodomain ligands. Drug Discovery Today: Technologies, 19:81-90.

Unzue, Andrea; Zhao, Hongtao; Lolli, Graziano; Dong, Jing; Zhu, Jian; Zechner, Melanie; Dolbois, Aymeric; Caflisch, Amedeo; Nevado, Cristina (2016). The “Gatekeeper” residue influences the mode of binding of acetyl indoles to bromodomains. Journal of Medicinal Chemistry, 59(7):3087-3097.

Unzue, Andrea; Lafleur, Karine; Zhao, Hongtao; Zhou, Ting; Dong, Jing; Kolb, Peter; Liebl, Johanna; Zahler, Stefan; Caflisch, Amedeo; Nevado, Cristina (2016). Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation. European journal of medicinal chemistry, 112:347-366.

Blöchliger, Nicolas; Caflisch, Amedeo; Vitalis, Andreas (2015). Weighted distance functions improve analysis of high-dimensional data: application to molecular dynamics simulations. Journal of Chemical Theory and Computation, 11(11):5481-5492.

Huang, Danzhi; Caflisch, Amedeo (2015). The roles of the conserved tyrosine in the β2-α2 loop of the prion protein. Prion, 9(6):412-419.

Herrmann, Uli S; Schütz, Anne K; Shirani, Hamid; Huang, Danzhi; Saban, Dino; Nuvolone, Mario; Li, Bei; Ballmer, Boris; Aslund, Andreas; Mason, Jeffrey J; Rushing, Elisabeth J; Budka, Herbert; Nystrom, Sofie; Hammarstrom, Per; Böckmann, Anja; Caflisch, Amedeo; Meier, Beat H; Nilsson, K Peter R; Hornemann, Simone; Aguzzi, Adriano (2015). Structure-based drug design identifies polythiophenes as antiprion compounds. Science Translational Medicine, 7(299):299ra123.

Marchand, Jean-Rémy; Caflisch, Amedeo (2015). Binding Mode of Acetylated Histones to Bromodomains: Variations on a Common Motif. ChemMedChem, 10(8):1327-1333.

Zhao, Hongtao; Caflisch, Amedeo (2015). Current kinase inhibitors cover a tiny fraction of fragment space. Bioorganic & Medicinal Chemistry Letters, 25(11):2372-2376.

Blöchliger, Nicolas; Xu, Min; Caflisch, Amedeo (2015). Peptide Binding to a PDZ Domain by Electrostatic Steering via Nonnative Salt Bridges. Biophysical Journal, 108(9):2362-2370.

Bacci, Marco; Vitalis, Andreas; Caflisch, Amedeo (2015). A molecular simulation protocol to avoid sampling redundancy and discover new states. BBA - Biochimica et Biophysica Acta, 1850(5):889-902.

Ewald, Christina; Christen, Martin T; Watson, Randall P; Mihajlovic, Maja; Zhou, Ting; Honegger, Annemarie; Plückthun, Andreas; Caflisch, Amedeo; Zerbe, Oliver (2015). A combined NMR and computational approach to investigate peptide binding to a designed armadillo repeat protein. Journal of Molecular Biology, 427(10):1916-1933.

Huang, Danzhi; Caflisch, Amedeo (2015). Evolutionary conserved Tyr169 stabilizes the β2-α2 loop of the prion protein. Journal of the American Chemical Society, 137(8):2948-2957.

Müller, Christian S; Knehans, Tim; Davydov, Dmitri R; Bounds, Patricia L; von Mandach, Ursula; Halpert, James R; Caflisch, Amedeo; Koppenol, Willem H (2015). Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations. Biochemistry, 54(3):711-721.

Dong, Jing; Zhao, Hongtao; Zhou, Ting; Spiliotopoulos, Dimitrios; Rajendran, Chitra; Li, Xiao-Dan; Huang, Danzhi; Caflisch, Amedeo (2015). Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases. ACS Medicinal Chemistry Letters, 6(1):79-83.

Xu, Min; Unzue, Andrea; Dong, Jing; Spiliotopoulos, Dimitrios; Nevado, Cristina; Caflisch, Amedeo (2015). Discovery of CREBBP bromodomain inhibitors by high-throughput docking and hit optimization guided by molecular dynamics. Journal of Medicinal Chemistry:2487-2491.

Zhao, Hongtao; Caflisch, Amedeo (2015). Molecular dynamics in drug design. European journal of medicinal chemistry, 91:4-14.

Novinec, Marko; Korenč, Matevž; Caflisch, Amedeo; Ranganathan, Rama; Lenarčič, Brigita; Baici, Antonio (2014). A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods. Nature Communications, 5:3287.

Fu, Biao; Sahakyan, Aleksandr B; Camilloni, Carlo; Tartaglia, Gian Gaetano; Paci, Emanuele; Caflisch, Amedeo; Vendruscolo, Michele; Cavalli, Andrea (2014). ALMOST: an all atom molecular simulation toolkit for protein structure determination. Journal of Computational Chemistry, 35(14):1101-1105.

Zhao, Hongtao; Gartenmann, Lisa; Dong, Jing; Spiliotopoulos, Dimitrios; Caflisch, Amedeo (2014). Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorganic & Medicinal Chemistry Letters, 24(11):2493-2496.

Zhao, Hongtao; Caflisch, Amedeo (2014). Discovery of dual ZAP70 and Syk kinases inhibitors by docking into a rare C-helix-out conformation of Syk. Bioorganic & Medicinal Chemistry Letters, 24(6):1523-1527.

Vitalis, Andreas; Caflisch, Amedeo (2014). Equilibrium sampling approach to the interpretation of electron density maps. Structure, 22(1):156-167.

Pochorovski, Igor; Knehans, Tim; Nettels, Daniel; Müller, Astrid M; Schweizer, W Bernd; Caflisch, Amedeo; Schuler, Benjamin; Diederich, François (2014). Experimental and computational study of BODIPY dye-labeled cavitand dynamics. Journal of the American Chemical Society, 136(6):2441-2449.

Pevzner, Yuri; Frugier, Emilie; Schalk, Vinushka; Caflisch, Amedeo; Woodcock, H Lee (2014). Fragment-based docking: Development of the CHARMMing web user interface as a platform for computer-aided drug design. Journal of Chemical Information and Modeling, 54(9):2612-2620.

Blöchliger, Nicolas; Vitalis, Andreas; Caflisch, Amedeo (2014). High-resolution visualisation of the states and pathways sampled in molecular dynamics simulations. Scientific Reports, 4(6264):online.

Spiliotopoulos, Dimitrios; Caflisch, Amedeo (2014). Molecular Dynamics Simulations of Bromodomains Reveal Binding-Site Flexibility and Multiple Binding Modes of the Natural Ligand Acetyl-Lysine. Israel Journal of Chemistry, 54(8-9):1084-1092.

Unzue, Andrea; Dong, Jing; Lafleur, Karine; Zhao, Hongtao; Frugier, Emilie; Caflisch, Amedeo; Nevado, Cristina (2014). Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: structure-based design, synthesis, and in vivo validation. Journal of Medicinal Chemistry, 57(15):6834-6844.

Watson, Randall P; Christen, Martin T; Ewald, Christina; Bumbak, Fabian; Reichen, Christian; Mihajlovic, Maja; Schmidt, Elena; Güntert, Peter; Caflisch, Amedeo; Plückthun, Andreas; Zerbe, Oliver (2014). Spontaneous self-assembly of engineered armadillo repeat protein fragments into a folded structure. Structure, 22(7):985-995.

Friedman, Ran; Caflisch, Amedeo (2014). Wild type and mutants of the HET-s(218-289) prion show different flexibility at fibrillar ends: a simulation study. Proteins, 82(3):399-404.

Blöchliger, Nicolas; Vitalis, Andreas; Caflisch, Amedeo (2013). A scalable algorithm to order ad annotate continuous observations reveals the metastable states visited by dynamical systems. Computer Physics Communications, 184:2446-2453.

Attanasio, Francesco; Convertino, Marino; Magno, Andrea; Caflisch, Amedeo; Corazza, Alessandra; Haridas, Haritha; Esposito, Gennaro; Cataldo, Sebastiano; Pignataro, Bruno; Milardi, Danilo; Rizzarelli, Enrico (2013). Carnosine inhibits Aβ42 aggregation by perturbing the H-Bond network in and around the central Hydrophobic cluster. Chembiochem, 14(5):583-592.

Zhao, Hongtao; Caflisch, Amedeo (2013). Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of its kinase domain generated by molecular dynamics. Bioorganic & Medicinal Chemistry Letters, 23(20):5721-5726.

Steiner, Sandra; Magno, Andrea; Huang, Danzhi; Caflisch, Amedeo (2013). Does bromodomain flexibility influence histone recognition? FEBS letters, 587(14):2158-2163.

Buchli, Brigitte; Waldauer, Steven A; Walser, Reto; Donten, Mateusz L; Pfister, Rolf; Blöchliger, Nicolas; Steiner, Sandra; Caflisch, Amedeo; Zerbe, Oliver; Hamm, Peter (2013). Kinetic response of a photoperturbed allosteric protein. Proceedings of the National Academy of Sciences of the United States of America, 110(29):11725-11730.

Rosenthal, Florian; Feijs, Karla L H; Frugier, Emilie; Bonalli, Mario; Forst, Alexandra H; Imhof, Ralph; Winkler, Hans C; Fischer, David; Caflisch, Amedeo; Hassa, Paul O; Lüscher, Bernhard; Hottiger, Michael O (2013). Macrodomain-containing proteins are new mono-ADP-ribosylhydrolases. Nature Structural & Molecular Biology, 20(4):502-507.

Magno, Andrea; Steiner, Sandra; Caflisch, Amedeo (2013). Mechanism ad kinetics of acetyl-lysine binding to bromodomains. Journal of Chemical Theory and Computation, 9(9):4225-4232.

Scherzer-Attali, Roni; Convertino, Marino; Pellarin, Riccardo; Gazit, Ehud; Segal, Daniel; Caflisch, Amedeo (2013). Methylations of Tryptophan-Modified Naphthoquinone affect its inhibitory potential toward Aβ aggregation. Journal of Physical Chemistry B, 117(6):1780-1789.

Kalgin, Igor V; Caflisch, Amedeo; Chekmarev, Sergei F; Karplus, Martin (2013). New Insights into the Folding of a β-Sheet Miniprotein in a Reduced Space of Collective Hydrogen Bond Variables: Application to a Hydrodynamic Analysis of the Folding Flow. Journal of Physical Chemistry B, 117(20):6092-6105.

Lafleur, Karine; Dong, Jing; Huang, Danzhi; Caflisch, Amedeo; Nevado, Cristina (2013). Optimization of inhibitors of the tyrosine kinase EphB4. 2. Cellular potency improvement and binding mode validation by X-ray crystallography. Journal of Medicinal Chemistry, 56(1):84-96.

Huang, Danzhi; Rossini, Emanuele; Steiner, Sandra; Caflisch, Amedeo (2013). Structured water molecules in the binding site of bromodomains can be displaced by cosolvent. ChemMedChem, 9(3):573-579.

Vitalis, Andreas; Caflisch, Amedeo (2012). 50 Years of Lifson–Roig Models: Application to Molecular Simulation Data. Journal of Chemical Theory and Computation, 8(1):363-373.

Vitalis, Andreas; Caflisch, Amedeo (2012). Efficient Construction of Mesostate Networks from Molecular Dynamics Trajectories. Journal of Chemical Theory and Computation, 8(3):1108-1120.

Huang, Danzhi; Caflisch, Amedeo (2012). How Does Darunavir Prevent HIV-1 Protease Dimerization? Journal of Chemical Theory and Computation, 8(5):1786-1794.

Rennebaum, Sandra; Caflisch, Amedeo (2012). Inhibition of interdomain motion in g-actin by the natural product latrunculin: a molecular dynamics study. Proteins, 80(8):1998-2008.

Magno, Andrea; Pellarin, Riccardo; Caflisch, Amedeo (2012). Mechanisms and kinetics of amyloid aggregation investigated by a phenomenological coarse-grained model. In: Dokholyan, Nikolay V. Computational Modeling of Bilogical Systems: From Molecules to Pathways. London: Springer, 191-214.

Steiner, Sandra; Caflisch, Amedeo (2012). Peptide binding to the PDZ3 domain by conformational selection. Proteins, 80(11):2562-2572.

Adler-Abramovich, Lihi; Vaks, Lilach; Carny, Ohad; Trudler, Dorit; Magno, Andrea; Caflisch, Amedeo; Frenkel, Dan; Gazit, Ehud (2012). Phenylalanine assembly into toxic fibrils suggests amyloid etiology in phenylketonuria. Nature Chemical Biology, 8(8):701-706.

Waldauer, Steven A; Hassan, Shabir; Paoli, Beatrice; Donaldson, Paul M; Pfister, Rolf; Hamm, Peter; Caflisch, Amedeo; Pellarin, Riccardo (2012). Photocontrol of reversible amyloid formation with a minimal-design peptide. Journal of Physical Chemistry B, 116(30):8961-8973.

Scalco, Riccardo; Caflisch, Amedeo (2012). Ultrametricity in Protein Folding Dynamics. Journal of Chemical Theory and Computation, 8(5):1580-1588.

This list was generated on Fri Jul 21 09:32:15 2017 CEST.