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Séminaire 18.06.2010 - 14h30

par Benjamin Rotenberg - 4 juin 2010

Patrick Varilly (Groupe de David Chandler au Département de Chimie de l’université de Californie, Berkeley) présentera un séminaire le 18 juin 2010 à 14h30 dans la bibliothèque du laboratoire PECSA (7e étage, batiment F, porte 754) intitulé :

Modeling solvation and the hydrophobic effect on a lattice


Efficiently modeling how water interacts with solutes is an important problem in the field of biomolecular simulations. Explicit water simulations are computationally prohibitive in many interesting contexts, such as computational drug design and protein-protein interaction. Implicit solvation models, on the other hand, in principle integrate out all solvent degrees of freedom and are thus faster, but current models have important shortcomings with respect to the hydrophobic effect. Two such shortcomings are (a) neglecting the length-scale dependence of solvation free energies (equivalently, the curvature dependence of surface tension) and (b) neglecting the existence of large but rare solvent density fluctuations, like vapor tubes between large hydrophobes, which potentially dominate assembly pathways. Improving upon the work of ten Wolde, Sun and Chandler, we construct a lattice model of solvation and the hydrophobic effect that overcomes these deficiencies. We present results for solvation free energies of various solutes, with and without dispersive solvent-solute interactions, as well as water number distributions in probe volumes in bulk, next to large hydrophobic solutes, and in confinement. In all cases, our results compare favorably with those obtained in explicit water (SPC/E) calculations, while being substantially faster to compute. When coupled with effective approaches for modeling solvent polarization, we expect our model to be widely useful in understanding biological assembly and interaction processes where the hydrophobic effect plays a leading role.

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