Biblio
Found 274 results
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2005. Change of the unbinding mechanism upon a mutation: A molecular dynamics study of an antibody-hapten complex. Protein Science. 14(10):2499-2514.
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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.
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2005. Estimation of protein folding probability from equilibrium simulations. Journal of Chemical Physics. 122(18):184901.
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2005. Fragment-based high-throughput docking. Virtual Screening in Drug Discovery. :349-378.
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2005. Functional plasticity in the substrate binding site of beta-secretase. Structure. 13(10):1487-1498.
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2005. Local modularity measure for network clusterizations. Physical Review E: Statistical, Nonlinear, and Soft Matter Physics. 72(5.2):056107.
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2005. Molecular dynamics simulations to study protein folding and unfolding. Protein Folding Handbook. 1:1143-1169.
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2005. Organism complexity anti-correlates with proteomic beta-aggregation propensity. Protein Science. 14(10):2735-2740.
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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.
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2005. Prediction of aggregation rate and aggregation-prone segments in polypeptide sequences. Protein Science. 14(10):2723-2734.
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2005. Spontaneous formation of detergent micelles around the outer membrane protein OmpX. Biophysical Journal. 88(5):3191-3204.
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2004. Automated docking of highly flexible ligands by genetic algorithms: A critical assessment. Journal of Computational Chemistry. 25(3):412-422.
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2004. Efficient evaluation of binding free energy using continuum electrostatics solvation. Journal of Medicinal Chemistry. 47(23):5791-5797.
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2004. The folding and dimerization of HIV-1 protease: Evidence for a stable monomer from simulations. Journal of Molecular Biology. 340(1):67-79.
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2004. Formation of the folding nucleus of an SH3 domain investigated by loosely coupled molecular dynamics simulations. Biophysical Journal. 86(3):1691-1701.
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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.
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2004. The protein folding network. Journal of Molecular Biology. 342(1):299-306.
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2004. Protein folding: Simple models for a complex process. Structure. 12(10):1750-1752.
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2004. Replica exchange molecular dynamics simulations of amyloid peptide aggregation. Journal of Chemical Physics. 121(21):10748-10756.
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2004. The role of aromaticity, exposed surface, and dipole moment in determining protein aggregation rates. Protein Science. 13(7):1939-1941.
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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.
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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.
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2003. Combining task- and data parallelism to speed up protein folding on a desktop grid platform. Proceedings of the 3rd IEEE/ACM International Symposium on Cluster Computing and the Grid (CCGrid 2003).
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2003. Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution. Journal of Computational Chemistry. 24(15):1936-1949.
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2003. Fast protein folding on downhill energy landscape. Protein Science. 12(8):1801-1803.