Publications

Export 415 results:
Author Title Type [ Year(Asc)]
Filters: First Letter Of Last Name is S  [Clear All Filters]
2008
Beautrait A, Leroux V, Chavent M, Ghemtio L, Devignes M.-D, Smail-Tabbone M, Cai W, Shao X, Moreau G, Bladon P et al..  2008.  Multiple-step virtual screening using VSM-G: Overview and validation of fast geometrical matching enrichment. J. Mol. Model.. 14:393–401.
Kobus M, Gorbunov RD, Nguyen PHoang, Stock G.  2008.  Nonadiabatic vibrational dynamics and spectroscopy of peptides: A quantum-classical description. Chem. Phys.. 347:208–217.
Timsit Y, Allemand F, C C, Springer M.  2008.  Order-disorder transitions in ribosome assembly. Ribosomal proteins,.
Cox K, Bond PJ, Grottesi A, Baaden M, Sansom MSP.  2008.  Outer membrane proteins: comparing X-ray and NMR structures by MD simulations in lipid bilayers. European Biophysics Journal with Biophysics Letters. 37:131–141.
Sterpone F, Briganti G, Melchionna S, Pierleoni C.  2008.  Pressure-induced core packing and interfacial dehydration in nonionic C12E6 micelle in aqueous solution. Langmuir. 24:6067–71.
Wei G, Song W, Derreumaux P, Mousseau N.  2008.  Self-assembly of amyloid-forming peptides by molecular dynamics simulations. Front. Biosci.. 13:5681–5692.
Song W, Wei G, Mousseau N, Derreumaux P.  2008.  Self-assembly of the beta 2-microglobulin NHVTLSQ peptide using a coarse-grained protein model reveals beta-barrel species. J. Phys. Chem. B. 112:4410–4418.
Backus EHG, Nguyen PHoang, Botan V, Moretto A, Crisma M, Toniolo C, Zerbe O, Stock G, Hamm P.  2008.  Structural Flexibility of a Helical Peptide Regulates Vibrational Energy Transport Properties. J. Phys. Chem. B. 112:15487–15492.
Hénin J, Shinoda W, Klein ML.  2008.  United-Atom Acyl Chains for CHARMM Phospholipids. J. Phys. Chem. B.. 112:7008–7015.
Sterpone F, Spanu L., Ferraro L., Sorella S., Guidoni L..  2008.  Water-water hydrogen bond studied by QMC. J. Chem. Theory. Comput.. 4:1428–1432.
Sterpone F, Spanu L., Ferraro L., Sorella S., Guidoni L..  2008.  Water-water hydrogen bond studied by QMC. J. Chem. Theory. Comput.. 4:1428–1432.
Sterpone F, Spanu L., Ferraro L., Sorella S., Guidoni L..  2008.  Water-water hydrogen bond studied by QMC. J. Chem. Theory. Comput.. 4:1428–1432.
2007
Krieger E., Leger L., Durrieu M.P., Taib N., Bond P., Laguerre M., Lavery R., Sansom M.S.P., Baaden M.  2007.  Atomistic modeling of the membrane-embedded synaptic fusion complex: a grand challenge project on the DEISA HPC infrastructure. ParCo 2007, Parallel Computing: Architectures, Algorithms and Applications. 38:729–736.
Altis A, Nguyen PHoang, Hegger R, Stock G.  2007.  Dihedral angle principal component analysis of molecular dynamics simulations. J. Chem. Phys.. 126
Botan V, Backus EHG, Pfister R, Moretto A, Crisma M, Toniolo C, Nguyen PHoang, Stock G, Hamm P.  2007.  Energy transport in peptide helices. Proc. Natl. Acad. Sci. U.s.a.. 104:12749–12754.
Hegger R, Altis A, Nguyen PHoang, Stock G.  2007.  How complex is the dynamics of peptide folding? Phys. Rev. Lett.. 98
Pizzitutti F, Marchi M, Sterpone F, Rossky PJ.  2007.  How protein surfaces induce anomalous dynamics of hydration water. J. Phys. Chem. B. 111:7584–90.
Sacquin-Mora S, Laforet E, Lavery R.  2007.  Locating the active sites of enzymes using mechanical properties. Proteins: Struct., Funct., Bioinf.. 67:350–359.
Nguyen PHoang, Li MSuan, Stock G, Straub JE, Thirumalai D..  2007.  Monomer adds to preformed structured oligomers of A beta-peptides by a two-stage dock-lock mechanism. Proc. Natl. Acad. Sci. U.s.a.. 104:111–116.
Nguyen PHoang, Li MSuan, Stock G, Straub JE, Thirumalai D..  2007.  Monomer adds to preformed structured oligomers of A beta-peptides by a two-stage dock-lock mechanism. Proc. Natl. Acad. Sci. U.s.a.. 104:111–116.
Sacquin-Mora S, Sebban P., Derrien V., Frick B., Lavery R, Alba-Simionesco C..  2007.  Probing the flexibility of the bacterial reaction center: The wild-type protein is more rigid than two site-specific mutants. Biochemistry. 46:14960–14968.
Sacquin-Mora S, Sebban P., Derrien V., Frick B., Lavery R, Alba-Simionesco C..  2007.  Probing the flexibility of the bacterial reaction center: The wild-type protein is more rigid than two site-specific mutants. Biochemistry. 46:14960–14968.
Lavery R, Sacquin-Mora S.  2007.  Protein mechanics: a route from structure to function. Journal of Biosciences. 32:891–898.
Gorbunov RD, Nguyen PHoang, Kobus M, Stock G.  2007.  Quantum-classical description of the amide I vibrational spectrum of trialanine. J. Chem. Phys.. 126
Graf J, Nguyen PHoang, Stock G, Schwalbe H.  2007.  Structure and dynamics of the homologous series of alanine peptides: A joint molecular dynamics/NMR study. J. Am. Chem. Soc.. 129:1179–1189.

Pages