Found 277 results
Filters: Author is Caflisch, A.  [Clear All Filters]
Curcio R., Caflisch A., Paci E..  2005.  Change of the unbinding mechanism upon a mutation: A molecular dynamics study of an antibody-hapten complex. Protein Science. 14(10):2499-2514.
Huang D., Lüthi U., Kolb P., Edler K., Cecchini M., Audetat S., Barberis A., Caflisch A..  2005.  Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations. Journal of Medicinal Chemistry. 48(16):5108-5111.
Rao F., Settanni G., Guarnera E., Caflisch A..  2005.  Estimation of protein folding probability from equilibrium simulations. Journal of Chemical Physics. 122(18):184901.
Kolb P., Cecchini M., Huang D., Caflisch A..  2005.  Fragment-based high-throughput docking. Virtual Screening in Drug Discovery. :349-378.
Gorfe A.A, Caflisch A..  2005.  Functional plasticity in the substrate binding site of beta-secretase. Structure. 13(10):1487-1498.
Muff S., Rao F., Caflisch A..  2005.  Local modularity measure for network clusterizations. Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. 72(5.2):056107.
Caflisch A., Paci E..  2005.  Molecular dynamics simulations to study protein folding and unfolding. Protein Folding Handbook. 1:1143-1169.
Tartaglia G.G, Pellarin R., Cavalli A., Caflisch A..  2005.  Organism complexity anti-correlates with proteomic beta-aggregation propensity. Protein Science. 14(10):2735-2740.
Settanni G., Rao F., Caflisch A..  2005.  Phi-value analysis by molecular dynamics simulations of reversible folding. Proceedings of the National Academy of Sciences of the United States of America. 102(3):628-633.
Tartaglia G.G, Cavalli A., Pellarin R., Caflisch A..  2005.  Prediction of aggregation rate and aggregation-prone segments in polypeptide sequences. Protein Science. 14(10):2723-2734.
Böckmann R.A, Caflisch A..  2005.  Spontaneous formation of detergent micelles around the outer membrane protein OmpX. Biophysical Journal. 88(5):3191-3204.
Cecchini M., Kolb P., Majeux N., Caflisch A..  2004.  Automated docking of highly flexible ligands by genetic algorithms: A critical assessment. Journal of Computational Chemistry. 25(3):412-422.
Huang D., Caflisch A..  2004.  Efficient evaluation of binding free energy using continuum electrostatics solvation. Journal of Medicinal Chemistry. 47(23):5791-5797.
Levy Y., Caflisch A., Onuchic J.N, Wolynes P.G.  2004.  The folding and dimerization of HIV-1 protease: Evidence for a stable monomer from simulations. Journal of Molecular Biology. 340(1):67-79.
Settanni G., Gsponer J., Caflisch A..  2004.  Formation of the folding nucleus of an SH3 domain investigated by loosely coupled molecular dynamics simulations. Biophysical Journal. 86(3):1691-1701.
Gorfe A.A, Pellarin R., Caflisch A..  2004.  Membrane localization and flexibility of a lipidated ras peptide studied by molecular dynamics simulations. Journal of the American Chemical Society. 126(46):15277-15286.
Rao F., Caflisch A..  2004.  The protein folding network. Journal of Molecular Biology. 342(1):299-306.
Caflisch A..  2004.  Protein folding: Simple models for a complex process. Structure. 12(10):1750-1752.
Cecchini M., Rao F., Seeber M., Caflisch A..  2004.  Replica exchange molecular dynamics simulations of amyloid peptide aggregation. Journal of Chemical Physics. 121(21):10748-10756.
Tartaglia G.G, Cavalli A., Pellarin R., Caflisch A..  2004.  The role of aromaticity, exposed surface, and dipole moment in determining protein aggregation rates. Protein Science. 13(7):1939-1941.
Gorfe A.A, Caflisch A., Jelesarov I..  2004.  The role of flexibility and hydration on the sequence-specific DNA recognition by the Tn916 integrase protein: A molecular dynamics analysis. Journal of Molecular Recognition. 17(2):120-131.
Paci E., Cavalli A., Vendruscolo M., Caflisch A..  2003.  Analysis of the distributed computing approach applied to the folding of a small β peptide. Proceedings of the National Academy of Sciences of the United States of America. 100(14):8217-8222.