Publications

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Author Title Type [ Year(Desc)]
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2001
Sterpone F, Ceccarelli M, Marchi M.  2001.  Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
Phuong NH, Germano G, Schmid F.  2001.  Elastic constants from direct correlation functions in nematic liquid crystals: A computer simulation study. J. Chem. Phys.. 115:7227–7234.
Mazur AK, Sumpter BG, Noid DW.  2001.  Internal coordinate phase space analysis of macromolecular systems. Comput. Theor. Polym. Sci.. 11:35–47.
Sterpone F, Briganti G, Pierleoni C.  2001.  Molecular Dynamics Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution. Langmuir. 17:5103–5110.
2002
Gan H.H, Perow R.A, Roy S., , Yan S., Nicoletta A., D. Vafai SJ, Wang L., Noah J.E, Pasquali S. et al..  2002.  Analysis of Protein Sequence/Structure Similarity Relationships. Biophys. J.. 83:2781–2791.
Gerencser L, Taly A, Baciou L, Maroti P, Sebban P.  2002.  Cd2+ binding effect on bacterial reaction center mutants: The proton penetration involves interdependent pathways. BIOPHYSICAL JOURNAL. 82:518A-518A.
Phuong NH, Germano G, Schmid F.  2002.  The direct correlation function in nematic liquid crystals from computer simulation. Comput. Phys. Commun.. 147:350–353.
Gerencser L., Taly A, Baciou L., Maroti P., Sebban P..  2002.  Effect of binding of Cd2+ on bacterial reaction center mutants: proton-transfer uses interdependent pathways. Biochemistry. 41:9132–9138.
Sacquin-Mora S, Schoen M., Fuchs A.H.  2002.  Fluids confined by nanopatterned substrates of low symmetry. Mol. Phys.. 100:2971–2982.
Sacquin-Mora S, Schoen M., Fuchs A.H.  2002.  Fluids confined by nanopatterned substrates of low symmetry. Mol. Phys.. 100:2971–2982.
Baaden M, Schurhammer R, Wipff G.  2002.  Molecular dynamics study of the uranyl extraction by tri-n-butylphosphate (TBP): Demixing of water/''oil''/TBP solutions with a comparison of supercritical CO2 and chloroform. J. Phys. Chem. B. 106:434–441.
Schmid F, Phuong NH.  2002.  Spatial order in liquid crystals: Computer simulations of systems of ellipsoids. MORPHOLOGY OF CONDENSED MATTER: PHYSICS AND GEOMETRY OF SPATIALLY COMPLEX SYSTEMS. 600:172–186.
Schmid F, Phuong NH.  2002.  Spatial order in liquid crystals: Computer simulations of systems of ellipsoids. MORPHOLOGY OF CONDENSED MATTER: PHYSICS AND GEOMETRY OF SPATIALLY COMPLEX SYSTEMS. 600:172–186.
Taly A, Baciou L., Sebban P..  2002.  The DMPC lipid phase transition influences differently the first and the second electron transfer reactions in bacterial reaction centers. Febs Lett.. 532:91–96.
Marchi M, Sterpone F, Ceccarelli M.  2002.  Water rotational relaxation and diffusion in hydrated lysozyme. J. Am. Chem. Soc.. 124:6787–91.
2003
Santini S., Wei G., Mousseau N., Derreumaux P.  2003.  Exploring the folding pathways of proteins through energy landscape sampling: Application to Alzheimer's beta-amyloid peptide. Internet Electron. J. Mol. Des.. 2:564–577.
Gan H.H, Pasquali S., Schlick andT.  2003.  Exploring The Repertoire of RNA Secondary Motifs Using Graph Theory with Implications for RNA Design. Nuc. Acids Res.. 31:2926–2943.
Campbell JD, Biggin PC, Baaden M, Sansom MSP.  2003.  Extending the structure of an ABC transporter to atomic resolution: Modeling and simulation studies of MsbA. Biochemistry. 42:3666–3673.
Sacquin-Mora S, Schoen M., Fuchs A.H.  2003.  Fluid phase transitions at chemically heterogeneous, nonplanar solid substrates: Surface versus confinement effects. J. Chem. Phys.. 118:1453–1465.
Sacquin-Mora S, Schoen M., Fuchs A.H.  2003.  Fluid phase transitions at chemically heterogeneous, nonplanar solid substrates: Surface versus confinement effects. J. Chem. Phys.. 118:1453–1465.
Sacquin-Mora S.  2003.  Fluide nanoconfines dans des systemes de basse symetrie : Simulations et Theorie.
Santini S, Claude JB, Audic S, Derreumaux P.  2003.  Impact of the tail and mutations G131V and M129V on prion protein flexibility. Proteins-structure Function and Genetics. 51:258–265.
Sterpone F, Ceccarelli M., Marchi M..  2003.  Linear response and electron transfer in complex biomolecules systems and Reaction Center Protein. J. Phys. Chem. B. 107:11208–11215.
Phuong NH, Schmid F.  2003.  Local structure in nematic and isotropic liquid crystals. J. Chem. Phys.. 119:1214–1222.
Baaden M, Meier C, Sansom MSP.  2003.  A molecular dynamics investigation of mono and dimeric states of the outer membrane enzyme OMPLA. J. Mol. Biol.. 331:177–189.

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