Theoretical biophysics;
statistical mechanics of liquids; computer modelization
of biomolecular systems using molecular dynamics, free
energy calculations, and quantum calculation techniques.
Studies of the structure, function, and dynamics of biological
macromolecules, and more particularly problems of conformational
isomerization, hydration, ligand binding, and ion transport.
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T. Rodinger, P.L. Howell, and R. Pomès, “Absolute Free Energy Calculations by Thermodynamic Integration in Four Spatial Dimensions,” J. Chem. Phys. 123: 34104 (2005).
T. Rodinger and R. Pomès, “Enhancing the Accuracy, the Efficiency, and the Scope of Free Energy Simulations,” Curr. Opin. Struct. Biol. 15:164-170 (2005). (Review)
N. Chakrabarti, B. Roux, and R. Pomès, “Structural Determinants of Proton Blockage in Aquaporins,” J. Mol. Biol. 343:493-510 (2004).
N. Chakrabarti, E. Tajkhorshid, B. Roux, and R. Pomès, “Molecular Basis of Proton Blockage in Aquaporins,” Structure 12:65-74 (2004).
C.H. Yu and R. Pomès, ‘'Functional Dynamics of Ion Channels: Modulation of Proton Movement by Conformational Switches,'' J. Amer. Chem. Soc. 125:13890 –13894 (2003).
C.H. Yu, S. Cukierman, and R. Pomès, “Theoretical Study of the Structure and Dynamic Fluctuations of Dioxolane-Linked Gramicidin Channels,” Biophys. J. 84: 816-831 (2003). |
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