Publications of the Caflisch Group

ZORA Publication List

Publications

• 2021

  • Dalle Vedove, Andrea; Cazzanelli, Giulia; Corsi, Jessica; Sedykh, Maria; D’Agostino, Vito Giuseppe; Caflisch, Amedeo; Lolli, Graziano (2021). Identification of a BAZ2A Bromodomain Hit Compound by Fragment Joining. ACS Bio & Med Chem Au, 1(1):5-10.
  • Cocina, Francesco; Vitalis, Andreas; Caflisch, Amedeo (2021). Unsupervised Methods for Detection of Neural States: Case Study of Hippocampal-Amygdala Interactions. eNeuro, 8(6):0484-20.
  • Moroz-Omori, Elena V; Huang, Danzhi; Kumar Bedi, Rajiv; Cheriyamkunnel, Sherry J; Bochenkova, Elena; Dolbois, Aymeric; Rzeczkowski, Maciej D; Li, Yaozong; Wiedmer, Lars; Caflisch, Amedeo (2021). METTL3 Inhibitors for Epitranscriptomic Modulation of Cellular Processes. ChemMedChem, 16(19):3035-3043.
  • Dolbois, Aymeric; Bedi, Rajiv K; Bochenkova, Elena; Müller, Anna; Moroz-Omori, Elena V; Huang, Danzhi; Caflisch, Amedeo (2021). 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. Journal of Medicinal Chemistry, 64(17):12738-12760.
  • Lee, Joo-Hyung; Wang, Ruoyu; Xiong, Feng; Krakowiak, Joanna; Liao, Zian; Nguyen, Phuoc T; Moroz-Omori, Elena V; Shao, Jiaofang; Zhu, Xiaoyu; Bolt, Michael J; Wu, Haoyi; Singh, Pankaj K; Bi, Mingjun; Shi, Caleb J; Jamal, Naadir; Li, Guojie; Mistry, Ragini; Jung, Sung Yun; Tsai, Kuang-Lei; Ferreon, Josephine C; Stossi, Fabio; Caflisch, Amedeo; Liu, Zhijie; Mancini, Michael A; Li, Wenbo (2021). Enhancer RNA m6A methylation facilitates transcriptional condensate formation and gene activation. Molecular Cell, 81(16):3368-3385.e9.
  • Pohl, Marie O; Busnadiego, Idoia; Marrafino, Francesco; Wiedmer, Lars; Hunziker, Annika; Fernbach, Sonja; Glas, Irina; Moroz-Omori, Elena V; Hale, Benjamin G; Caflisch, Amedeo; Stertz, Silke (2021). Combined computational and cellular screening identifies synergistic inhibition of SARS-CoV-2 by lenvatinib and remdesivir. Journal of General Virology, 102(7):001625.
  • Milardi, Danilo; Gazit, Ehud; Radford, Sheena E; Xu, Yong; Gallardo, Rodrigo U; Caflisch, Amedeo; Westermark, Gunilla T; Westermark, Per; Rosa, Carmelo La; Ramamoorthy, Ayyalusamy (2021). Proteostasis of Islet Amyloid Polypeptide: A Molecular Perspective of Risk Factors and Protective Strategies for Type II Diabetes. Chemical Reviews, 121(3):1845-1893.
  • Li, Yaozong; Bedi, Rajiv Kumar; Wiedmer, Lars; Sun, Xianqiang; Huang, Danzhi; Caflisch, Amedeo (2021). Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. Journal of Chemical Theory and Computation, 17(2):1240-1249.
  • Cappelletti, Valentina; Hauser, Thomas; Piazza, Ilaria; Pepelnjak, Monika; Malinovska, Liliana; Fuhrer, Tobias; Li, Yaozong; Dörig, Christian; Boersema, Paul; Gillet, Ludovic; Grossbach, Jan; Dugourd, Aurelien; Saez-Rodriguez, Julio; Beyer, Andreas; Zamboni, Nicola; Caflisch, Amedeo; de Souza, Natalie; Picotti, Paola (2021). Dynamic 3D proteomes reveal protein functional alterations at high resolution in situ. Cell, 184(2):545-559.e22.
  • Mallona, Izaskun; Ilie, Ioana Mariuca; Karemaker, Ino Dominiek; Butz, Stefan; Manzo, Massimiliano; Caflisch, Amedeo; Baubec, Tuncay (2021). Flanking sequence preference modulates de novo DNA methylation in the mouse genome. Nucleic Acids Research, 49(1):145-157.

• 2020

  • Li, Yaozong; Bedi, Rajiv K; Moroz-Omori, Elena V; Caflisch, Amedeo (2020). Structural and Dynamic Insights into Redundant Function of YTHDF Proteins. Journal of Chemical Information and Modeling, 60(12):5932-5935.
  • Marchand, Jean-Rémy; Knehans, Tim; Caflisch, Amedeo; Vitalis, Andreas (2020). An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules. Journal of Chemical Information and Modeling, 60(10):5188-5202.
  • Goossens, Kenneth; Wroblowski, Berthold; Langini, Cassiano; van Vlijmen, Herman; Caflisch, Amedeo; De Winter, Hans (2020). Assessment of the fragment docking program SEED. Journal of Chemical Information and Modeling, 60(10):4881-4893.
  • Cocina, Francesco; Vitalis, Andreas; Caflisch, Amedeo (2020). Sapphire-based clustering. Journal of Chemical Theory and Computation, 16(10):6383-6396.
  • Dolbois, Aymeric; Batiste, Laurent; Wiedmer, Lars; Dong, Jing; Brütsch, Manuela; Huang, Danzhi; Deerain, Nicholas M; Spiliotopoulos, Dimitrios; Cheng-Sánchez, Iván; Laul, Eleen; Nevado, Cristina; Śledź, Paweł; Caflisch, Amedeo (2020). Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. ACS Medicinal Chemistry Letters, 11(8):1573-1580.
  • Bedi, Rajiv K; Huang, Danzhi; Eberle, Stefanie A; Wiedmer, Lars; Śledź, Pawel; Caflisch, Amedeo (2020). Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. ChemMedChem, 15(9):744-748.
  • Pretze, Marc; Neuber, Christin; Kinski, Elisa; Belter, Birgit; Köckerling, Martin; Caflisch, Amedeo; Steinbach, Jörg; Pietzsch, Jens; Mamat, Constantin (2020). Synthesis, radiolabelling and initial biological characterisation of $^{18}$F-labelled xanthine derivatives for PET imaging of Eph receptors. Organic & Biomolecular Chemistry, 18(16):3104-3116.
  • Bedi, Rajiv Kumar; Huang, Danzhi; Wiedmer, Lars; Li, Yaozong; Dolbois, Aymeric; Wojdyla, Justyna Aleksandra; Sharpe, May Elizabeth; Caflisch, Amedeo; Sledz, Pawel (2020). Selectively Disrupting m$^{6}$A-Dependent Protein-RNA Interactions with Fragments. ACS Chemical Biology, 15(3):618-625.
  • Caflisch, Amedeo (2020). Kinetic Control of Amyloidogenesis Calls for Unconventional Drugs To Fight Alzheimer's Disease. ACS Chemical Neuroscience, 11(2):103-104.
  • Unzue, Andrea; Jessen-Trefzer, Claudia; Spiliotopoulos, Dimitrios; Gaudio, Eugenio; Tarantelli, Chiara; Dong, Jing; Zhao, Hongtao; Pachmayr, Johanna; Zahler, Stefan; Bernasconi, Elena; Sartori, Giulio; Cascione, Luciano; Bertoni, Francesco; Śledź, Paweł; Caflisch, Amedeo; Nevado, Cristina (2020). Understanding the mechanism of action of pyrrolo[3,2-b]quinoxaline-derivatives as kinase inhibitors. RSC Medicinal Chemistry, 11(6):665-675.
  • Salutari, Ilaria; Martin, Roland; Caflisch, Amedeo (2020). The 3A6-TCR/superagonist/HLA-DR2a complex shows similar interface and reduced flexibility compared to the complex with self-peptide. Proteins, 88(1):31-46.

• 2019

  • Li, Yaozong; Bedi, Rajiv Kumar; Wiedmer, Lars; Huang, Danzhi; Śledź, Pawel; Caflisch, Amedeo (2019). Flexible binding of m$^{6}$A reader protein YTHDC1 to its preferred RNA motif. Journal of Chemical Theory and Computation, 15(12):7004-7014.
  • Wiedmer, Lars; Schärer, Claude; Spiliotopoulos, Dimitrios; Hürzeler, Marianne; Śledź, Paweł; Caflisch, Amedeo (2019). Ligand retargeting by binding site analogy. European journal of medicinal chemistry, 175:107-113.
  • Garolini, Davide; Vitalis, Andreas; Caflisch, Amedeo (2019). Unsupervised identification of states from voltage recordings of neural networks. Journal of Neuroscience Methods, 318:104-117.
  • Ilie, Ioana M; Caflisch, Amedeo (2019). Simulation Studies of Amyloidogenic Polypeptides and Their Aggregates. Chemical Reviews, 119(12):6956-6993.
  • Bacci, Marco; Caflisch, Amedeo; Vitalis, Andreas (2019). On the removal of initial state bias from simulation data. Journal of Chemical Physics, 150(10):104105.
  • Wiedmer, Lars; Eberle, Stefanie Alexandra; Bedi, Rajiv Kumar; Śledź, Paweł; Caflisch, Amedeo (2019). A Reader-Based Assay for mA Writers and Erasers. Analytical Chemistry, 91(4):3078-3084.
  • Gay, Jamie C; Eckenroth, Brian E; Evans, Chiara M; Langini, Cassiano; Carlson, Samuel; Lloyd, Jonathan T; Caflisch, Amedeo; Glass, Karen C (2019). Disulfide bridge formation influences ligand recognition by the ATAD2 bromodomain. Proteins, 87(2):157-167.

Pagination