Publications

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2010
Costa MGS, Batista PR, Shida CS, Robert CH, Bisch PM, Pascutti PG.  2010.  How does heparin prevent the pH inactivation of cathepsin B? Allosteric mechanism elucidated by docking and molecular dynamics. Bmc Genomics. 11, S5
Kobus M, Nguyen PHoang, Stock G.  2010.  Infrared signatures of the peptide dynamical transition: A molecular dynamics simulation study. J. Chem. Phys.. 133
Saladin A, Amourda C., Poulain P., Férey N, Baaden M, Zacharias M, Delalande O., Prévost C.  2010.  Modeling the early stage of DNA sequence recognition within RecA nucleoprotein filaments. Nucleic Acids Res.. 38:6313–6323.
Khalid S., Baaden M.  2010.  Molecular dynamics studies of outer membrane proteins : a story of barrels. :225–247.
Bedard-Hearn M., Sterpone F, Rossky P.J..  2010.  Non adiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers. J. Phys. Chem. A. 114:7661–7670.
Nguyen PHoang, Park S-M, Stock G.  2010.  Nonequilibrium molecular dynamics simulation of the energy transport through a peptide helix. J. Chem. Phys.. 132
Sinha D.K, Neveu P., Gagey N., Aujard I., Benbrahim-Bouzidi C., Le Saux T., Rampon C., Gauron C., Goetz B., Dubruille S. et al..  2010.  Photocontrol of protein activity in cultured cells and zebrafish with one- and two-photon illumination. Chembiochem. 11:653–663.
Saladin A, Prévost C.  2010.  Protein-Protein Docking. Protein-Protein Complexes. Analysis, Modeling and Drug Design. :147–181.
Hubert P, Sawma P, Duneau J-P, Khao J, Hénin J, Bagnard D, Sturgis J.  2010.  Single-spanning transmembrane domains in cell growth and cell-cell interactions: More than meets the eye? Cell Adh. Migr.. 4:313–324.
Hubert P, Sawma P, Duneau J-P, Khao J, Hénin J, Bagnard D, Sturgis J.  2010.  Single-spanning transmembrane domains in cell growth and cell-cell interactions: More than meets the eye? Cell Adh. Migr.. 4:313–324.
Zhang Y., Baaden M, Yan J., Shao J., Qiu S., Wu Y., Ding Y..  2010.  The molecular recognition mechanism for superoxide dismutase presequence binding to the mitochondrial protein import receptor Tom20 from Oryza sativa involves an LRTLA motif. J. Phys. Chem. B. 114:13839–13846.
Sterpone F, Bertonati C, Briganti G, Melchionna S.  2010.  Water around thermophilic proteins: the role of charged and apolar atoms. J Phys: Cond Matt. 22:284113.
Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen bond dynamics in aqueous solutions of amphiphiles. J. Phys. Chem. B. 114:3052–3059.
Sterpone F, Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups. J. Phys. Chem. B. 114:2083–9.
Sterpone F, Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups. J. Phys. Chem. B. 114:2083–9.
Stirnemann G, Rossky PJ, Hynes JT, Laage D.  2010.  Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface.. Farad. Discuss.. 146:263–281.
2011
Bastard K, Saladin A, Prévost C.  2011.  Accounting for large amplitude protein deformation during in silico macromolecular docking. Int. J. Mol. Sci.. 12:1316–33.
Loriot S, Sachdeva S, Bastard K, Prévost C, Cazals F.  2011.  On the characterization and selection of diverse conformational ensembles with applications to flexible docking. Ieee/acm Trans. Comput. Biol. Bioinform.. 8:487–98.
Sacquin-Mora S.  2011.  Coarse-grain models for proteins: Mechanical properties and interactions.
Sterpone F, Martinazzo R., Panda A.N., Burghardt I..  2011.  Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV Type Systems. Zeitschrift Für Physikalische Chemie. 255:541–551.
Kobus M, Nguyen PHoang, Stock G.  2011.  Coherent vibrational energy transfer along a peptide helix. J. Chem. Phys.. 134
Fleishman SJ, Whitehead TA, Strauch E-M, Corn JE, Qin S, Zhou H-X, Mitchell JC, Demerdash ONA, Takeda-Shitaka M, Terashi G et al..  2011.  Community-wide assessment of protein-interface modeling suggests improvements to design methodology.. J. Mol. Biol.. 414:289–302.
Fleishman SJ, Whitehead TA, Strauch E-M, Corn JE, Qin S, Zhou H-X, Mitchell JC, Demerdash ONA, Takeda-Shitaka M, Terashi G et al..  2011.  Community-wide assessment of protein-interface modeling suggests improvements to design methodology.. J. Mol. Biol.. 414:289–302.
Fleishman SJ, Whitehead TA, Strauch E-M, Corn JE, Qin S, Zhou H-X, Mitchell JC, Demerdash ONA, Takeda-Shitaka M, Terashi G et al..  2011.  Community-wide assessment of protein-interface modeling suggests improvements to design methodology.. J. Mol. Biol.. 414:289–302.
Fleishman SJ, Whitehead TA, Strauch E-M, Corn JE, Qin S, Zhou H-X, Mitchell JC, Demerdash ONA, Takeda-Shitaka M, Terashi G et al..  2011.  Community-wide assessment of protein-interface modeling suggests improvements to design methodology.. J. Mol. Biol.. 414:289–302.

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