Biblio

Found 13 results
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2025
Vitalis A., Parker D., Radler F., Vargas-Rosales P.A, Zhang Y., Marchand J.-R., Caflisch A..  2025.  Parallelized tools for the preparation and curation of large libraries for virtual screening. Journal of Computational Chemistry. XXX(YYY)
2016
Meyer P.A, Socias S., Key J., Ransey E., Tjon E.C, Buschiazzo A., Lei M., Botka C., Withrow J., Neau D. et al..  2016.  Data publication with the structural biology data grid supports live analysis. Nature Communications. 7:10882.
2014
Fu B., Sahakyan A.B, Camilloni C., Tartaglia G.G, Paci E., Caflisch A., Vendruscolo M., Cavalli A..  2014.  ALMOST: An all atom molecular simulation toolkit for protein structure determination. Journal of Computational Chemistry. 35(14):1101-1105.
2011
Seeber M., Felline A., Raimondi F., Muff S., Friedman R., Rao F., Caflisch A., Fanelli F..  2011.  Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces. Journal of Computational Chemistry. 32(6):1183-1194.
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.
Zhou T., Caflisch A..  2009.  Data management system for distributed virtual screening. Journal of Chemical Information and Modeling. 49(1):145-152.
Friedman R., Caflisch A..  2009.  Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring. ChemMedChem. 4(8):1317-1326.
2007
Seeber M., Cecchini M., Rao F., Settanni G., Caflisch A..  2007.  Wordom: A program for efficient analysis of molecular dynamics simulations. Bioinformatics. 23(19):2625-2627.
2006
Kolb P., Caflisch A..  2006.  Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking. Journal of Medicinal Chemistry. 49(25):7384-7392.
2001
Ahmed S., Majeux N., Caflisch A..  2001.  Hydrophobicity and functionality maps of farnesyltransferase. Journal of Molecular Graphics and Modelling. 19(3-4):307-317.
1999
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.
1996
Caflisch A..  1996.  Computational combinatorial ligand design: application to human α-thrombin. Journal of Computer-Aided Molecular Design. 10(5):372-396.
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.