Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
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Foreword<br />
<strong>Free</strong>-<strong>energy</strong> differences can be estimated computationally following four different routes:<br />
Methods based on histograms, 1<br />
Non-equilibrium work simulations, 2<br />
Perturbation theory, 3<br />
Measuring the derivative and integrating it. 4<br />
1 WIDOM (1963); TORRIE, VALLEAU (1977)<br />
2 JARZYNSKI (1997); IZRAILEV ET AL. (1998); CROOKS (1999)<br />
3 LANDAU (1938); ZWANZIG (1954); BENNETT (1976)<br />
4 KIRKWOOD (1935); CARTER ET AL. (1989); WIDOM (1963)<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>