Found 256 results
Marchand J.R., Knehans T., Caflisch A., Vitalis A..  2020.  An ABSINTH-based protocol for predicting binding affinities between proteins and small molecules.. Journal of Chemical Information and Modeling.
Goossens K., Wroblowski B., Langini C., Van Vlijmen H., Caflisch A., De Winter H..  2020.  Assessment of the fragment docking program SEED. Journal of Chemical Information and Modeling.
Dolbois A., Batiste L., Wiedmer L., Dong J., Brütsch M., Huang D., Deerain N., Spiliotopoulos D., Cheng-Sánchez I., Laul E. et al..  2020.  Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers. ACS Medicinal Chemistry Letters. 11(8):1573-1580.
Caflisch A..  2020.  Kinetic control of amyloidogenesis calls for unconventional drugs to fight Alzheimer's disease. ACS Chemical Neuroscience. 11(2):103-104.
Cocina F., Vitalis A., Caflisch A..  2020.  SAPPHIRE-based clustering.. Journal of Chemical Theory and Computation.
Bedi R.K, Huang D., Wiedmer L., Li Y., Dolbois A., Wojdyla J.A, Sharpe M.E, Caflisch A., Śledź P..  2020.  Selectively disrupting m6A-dependent protein-RNA interactions with fragments. ACS Chemical Biology. 15(3):618-625.
Bedi R.K, Huang D., Eberle S.A, Wiedmer L., Śledź P., Caflisch A..  2020.  Small-molecule inhibitors of METTL3, the major human epitranscriptomic writer. ChemMedChem. 15(9):744-748.
Pretze M., Neuber C., Kinski E., Belter B., Köckerling M., Caflisch A., Steinbach J., Pietzsch J., Mamat C..  2020.  Synthesis, radiolabelling and initial biological characterisation of F-labelled xanthine derivatives for PET imaging of Eph receptors. Organic & Biomolecular Chemistry. 18(16):3104-3116.
Unzue A., Jessen-Trefzer C., Spiliotopoulos D., Gaudio E., Tarantelli C., Dong J., Zhao H., Pachmayr J., Zahler S., Bernasconi E. et al..  2020.  Understanding the mechanism of action of pyrrolo[3,2-b]quinoxaline-derivatives as kinase inhibitors. RSC Medicinal Chemistry. 11(8):1573-1580.
Salutari I., Martin R., Caflisch A..  2019.  The 3A6-TCR/superagonist/HLA-DR2a complex shows similar interface and reduced flexibility compared to the complex with self-peptide. Proteins: Structure, Function, and Bioinformatics. 88(1):31-46.
Gay J.C, Eckenroth B.E, Evans C.M, Langini C., Carlson S., Lloyd J.T, Caflisch A., Glass K.C.  2019.  Disulfide bridge formation influences ligand recognition by the ATAD2 bromodomain. Proteins: Structure, Function, and Bioinformatics. 87(2):157-167.
Li Y., Bedi R.K, Wiedmer L., Huang D., Śledź P., Caflisch A..  2019.  Flexible binding of m6A reader protein YTHDC1 to its preferred RNA motif. Journal of Chemical Theory and Computation. 15(12):7004-7014.
Wiedmer L., Schärer C., Spiliotopoulos D., Hürzeler M., Śledź P., Caflisch A..  2019.  Ligand retargeting by binding site analogy. European Journal of Medicinal Chemistry. 175:107-113.
Wiedmer L., Eberle S.A, Bedi R.K, Śledź P., Caflisch A..  2019.  A reader-based assay for m6A writers and erasers. Analytical Chemistry. 91(4):3078-3084.
Bacci M., Caflisch A., Vitalis A..  2019.  On the removal of initial state bias from simulation data. Journal of Chemical Physics. 150(10):104105.
Ilie I.M, Caflisch A..  2019.  Simulation studies of amyloidogenic polypeptides and their aggregates. Chemical Reviews. 119(12):6956-6993.
Garolini D., Vitalis A., Caflisch A..  2019.  Unsupervised identification of states from voltage recordings of neural networks. Journal of Neuroscience Methods. 318:104-117.
Zhu J., Dong J., Batiste L., Unzue A., Dolbois A., Pascanu V., Śledź P., Nevado C., Caflisch A..  2018.  Binding motifs in the CBP Bromodomain: an analysis of 20 crystal structures of complexes with small molecules. ACS Med Chem Lett. 9(9):929-934.
Batiste L., Unzue A., Dolbois A., Hassler F., Wang X., Deerain N., Zhu J., Spiliotopoulos D., Nevado C., Caflisch A..  2018.  Chemical space expansion of bromodomain ligands guided by in silico virtual couplings (AutoCouple). ACS Central Science. 4:180-188.
Ilie I.M, Caflisch A..  2018.  Disorder at the tips of a disease-relevant Aβ42 amyloid fibril: A molecular dynamics study. The Journal of Physical Chemistry B.
Caflisch A., Gianni S..  2018.  Editorial overview: Folding and binding: In silico, in vitro and in cellula.. Current Opinion in Structural Biology. 48(48):iv-vii.
Marchand J.-R., Caflisch A..  2018.  In silico fragment-based drug design with SEED. European Journal of Medicinal Chemistry. 156:907-917.
Esposito C., Wiedmer L., Caflisch A..  2018.  In silico identification of JMJD3 demethylase inhibitors. Journal of Chemical Information and Modeling.
Unzue A., Cribiú R., Hoffman MM, Knehans T., Lafleur K., Caflisch A., Nevado C..  2018.  Iriomoteolides: novel chemical tools to study actin dynamics. Chemical Science. 9(15):3793-3802.
Esposito C., Vitalis A..  2018.  Precise estimation of transfer free energies for ionic species between similar media.. Physical Chemistry Chemical Physics. 20(42):27003-27010.