Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
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Reaction coordinate–based free-<strong>energy</strong> <strong>calculations</strong> Hydrophobic hydration<br />
56 SHIRTS ET AL. (2003)<br />
Translocation of a single methane molecule across a<br />
water–air interface, using unconstrained MD and the average<br />
force exerted along ξ, the direction normal to the<br />
aqueous interface.<br />
The free <strong>energy</strong> difference between the tail–ends of the<br />
PMF yields the hydration free <strong>energy</strong>: +2.4±0.4 kcal/mol<br />
(exp. +2.0 kcal/mol).<br />
FEP creation and annihilation of methane in vacuum and<br />
in water. 1.02 ns forward and reverse simulations.<br />
∆G hydr = +2.5±0.4 kcal/mol.<br />
This agrees nicely with the recent estimate of<br />
+2.44 kcal/mol, based on a 73.2 ns simulation. 56<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>