Biblio

Found 26 results
Filters: Author is Caflisch, A. and Keyword is Hydrogen Bonding  [Clear All Filters]
2016
Marchand J.-R., Lolli G., Caflisch A..  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.
2013
Attanasio F., Convertino M., Magno A., Caflisch A., Corazza A., Haridas H., Esposito G., Cataldo S., Pignataro B., Milardi D. et al..  2013.  Carnosine inhibits Aβ42 aggregation by perturbing the H-bond network in and around the central hydrophobic cluster. ChemBioChem. 14(5):583-592.
Steiner S., Magno A., Huang D., Caflisch A..  2013.  Does bromodomain flexibility influence histone recognition? FEBS Letters. 587(14):2158-2163.
Scherzer-Attali R., Convertino M., Pellarin R., Gazit E., Segal D., Caflisch A..  2013.  Methylations of tryptophan-modified naphthoquinone affect its inhibitory potential toward Aβ aggregation. The Journal of Physical Chemistry B. 117(6):1780-1789.
Kalgin I.V, Caflisch A., Chekmarev S.F, Karplus M..  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. The Journal of Physical Chemistry B. 117(20):6092-6105.
2012
Waldauer S.A, Hassan S., Paoli B., Donaldson P.M, Pfister R., Hamm P., Caflisch A., Pellarin R..  2012.  Photocontrol of reversible amyloid formation with a minimal-design peptide. The Journal of Physical Chemistry B. 116(30):8961-8973.
2011
Mishra S., Caflisch A..  2011.  Dynamics in the active site of β-secretase: A network analysis of atomistic simulations. Biochemistry. 50(43):9328-9339.
2010
Backus E.HG, Bloem R., Donaldson P.M, Ihalainen J.A, Pfister R., Paoli B., Caflisch A., Hamm P..  2010.  2D-IR study of a photoswitchable isotope-labeled alpha-helix. The Journal of Physical Chemistry B. 114(10):3735-3740.
Qi B., Muff S., Caflisch A., Dinner A.R.  2010.  Extracting physically intuitive reaction coordinates from transition networks of a beta-sheet miniprotein. The Journal of Physical Chemistry B. 114(20):6979-6989.
2009
Ekonomiuk D., Su X.-C., Ozawa K., Bodenreider C., Lim S.P, Otting G., Huang D., Caflisch A..  2009.  Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics. Journal of Medicinal Chemistry. 52(15):4860-4868.
2008
Interlandi G., Wetzel S.K, Settanni G., Plückthun A., Caflisch A..  2008.  Characterization and further stabilization of designed ankyrin repeat proteins by combining molecular dynamics simulations and experiments. Journal of Molecular Biology. 375(3):837-854.
Friedman R., Caflisch A..  2008.  Pepsinogen-like activation intermediate of plasmepsin II revealed by molecular dynamics analysis. Proteins: Structure, Function, and Bioinformatics. 73(4):814-827.
2007
Friedman R., Caflisch A..  2007.  The protonation state of the catalytic aspartates in plasmepsin II. FEBS Letters. 581(21):4120-4124.
Gorfe A.A, Caflisch A..  2007.  Ser170 controls the conformational multiplicity of the loop 166-175 in prion proteins: Implication for conversion and species barrier. FASEB J. 21(12):3279-3287.
2006
Interlandi G., Settanni G., Caflisch A..  2006.  Unfolding transition state and intermediates of the tumor suppressor p16INK4a investigated by molecular dynamics simulations. Proteins: Structure, Function, and Bioinformatics. 64(1):178-192.
2005
Gorfe A.A, Caflisch A..  2005.  Functional plasticity in the substrate binding site of beta-secretase. Structure. 13(10):1487-1498.
2002
Ferrara P., Apostolakis J., Caflisch A..  2002.  Evaluation of a fast implicit solvent model for molecular dynamics simulations.. Proteins: Structure, Function, and Bioinformatics. 46(1):24-33.
2001
Gsponer J., Ferrara P., Caflisch A..  2001.  Flexibility of the murine prion protein and its Asp178Asn mutant investigated by molecular dynamics simulations. Journal of Molecular Graphics and Modelling. 20(2):169-182.
Budin N., Majeux N., Caflisch A..  2001.  Fragment-based flexible ligand docking by evolutionary optimization. Biological Chemistry. 382(9):1365-1372.
Ferrara P., Caflisch A..  2001.  Native topology or specific interactions: What is more important for protein folding? Journal of Molecular Biology. 306(4):837-850.
Gsponer J., Caflisch A..  2001.  Role of native topology investigated by multiple unfolding simulations of four SH3 domains. Journal of Molecular Biology. 309(1):285-298.
1999
Majeux N., Scarsi M., Apostolakis J., Ehrhardt C., Caflisch A..  1999.  Exhaustive docking of molecular fragments with electrostatic solvation. Proteins: Structure, Function, and Bioinformatics. 37(1):88-105.
Galzitskaya O., Caflisch A..  1999.  Solution conformation of phakellistatin 8 investigated by molecular dynamics simulations.. Journal of Molecular Graphics and Modelling. 17(1):19-27.
Caflisch A., Karplus M..  1999.  Structural details of urea binding to barnase: A molecular dynamics analysis. Structure. 7(5):477-488.
1995
Caflisch A., Karplus M..  1995.  Acid and thermal denaturation of barnase investigated by molecular dynamics simulations.. Journal of Molecular Biology. 252(5):672-708.

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