Free-energy calculations - Theoretical Biophysics Group

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Free-energy perturbation calculations Introduction 5 BORN (1920); KIRKWOOD (1935); LANDAU (1938); ZWANZIG (1954) Approach followed by the pioneers of free energy perturbation (FEP) theory. 5 The Hamiltonian of the target system was represented as the sum of the reference Hamiltonian and the perturbation term. The free energy difference between the two systems was expressed exactly as the ensemble average of the appropriate function of the perturbation term over the reference system. This statistical average was represented as a series. Chris Chipot Free-energy calculations
6 JORGENSEN, RAVIMOHAN (1985) 7 SIMONSON ET AL. (2002) Free-energy perturbation calculations Introduction FEP is not only the oldest but also one of the most useful, general purpose strategies for calculating free energy differences. In the early years of molecular–level computer simulations in chemistry and biology it was applied to small solutes dissolved in water. 6 Today, it is used for some of the most challenging applications, such as protein–ligand interactions and in silico protein engineering. 7 It can also be applied to examine the effect of force fields on the computed free energies. It forms the conceptual framework for a number of approximate theories. Chris Chipot Free-energy calculations
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Good practices Free-energy perturba
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References BENNETT, C. H. (1976): E
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References KARLSSON, R.;LARSSON, A.
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Free-energy calculations - Theoretical Biophysics Group

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