Biblio

Found 10 results
Filters: Keyword is computational biology and Author is Caflisch, A.  [Clear All Filters]
2022
Giordano D., Langini C., Caflisch A., Marabotti A., Facchiano A..  2022.  Molecular dynamics analysis of the structural properties of the transglutaminases of Kutzneria albida and Streptomyces mobaraensis. Computational and Structural Biotechnology Journal. 20:3924-3934.
2011
Ganesan R., Jelaković S., Mittl P.RE, Caflisch A., Grütter M.G.  2011.  In silico identification and crystal structure validation of caspase-3 inhibitors without a P1 aspartic acid moiety. Acta Crystallographica Section F Structural Biology and Crystallization Communications. 67(Pt 8):842-850.
2010
Huang D., Zhou T., Lafleur K., Nevado C., Caflisch A..  2010.  Kinase selectivity potential for inhibitors targeting the ATP binding site: A network analysis. Bioinformatics. 26(2):198-204.
Zhou T., Huang D., Caflisch A..  2010.  Quantum mechanical methods for drug design. Current Topics in Medicinal Chemistry. 10(1):33-45.
2009
Brooks B.R, Brooks III C.L, Mackerell A.D, Nilsson L., Petrella R.J, Roux B., Won Y., Archontis G., Bartels C., Boresch S. et al..  2009.  CHARMM: The biomolecular simulation program. Journal of Computational Chemistry. 30(10):1545-1614.
Muff S., Caflisch A..  2009.  ETNA: Equilibrium transitions network and Arrhenius equation for extracting folding kinetics from REMD simulations. The Journal of Physical Chemistry B. 113(10):3218-3226.
Lafleur K., Huang D., Zhou T., Caflisch A., Nevado C..  2009.  Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). Journal of Medicinal Chemistry. 52(20):6433-6446.
2007
Tartaglia G.G, Caflisch A..  2007.  Computational analysis of the S. cerevisiae proteome reveals the function and cellular localization of the least and most amyloidogenic proteins. Proteins: Structure, Function, and Bioinformatics. 68(1):273-278.
2006
Caflisch A..  2006.  Network and graph analyses of folding free energy surfaces. Current Opinion in Structural Biology. 16(1):71-78.
2002
Taufer M., Perathoner E., Cavalli A., Caflisch A., Stricker T..  2002.  Performance characterization of a molecular dynamics code on PC clusters: Is there any easy parallelism in CHARMM? Parallel and Distributed Processing Symposium, Proceedings International (IPDPS 2002).