Free-energy calculations - Theoretical Biophysics Group

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(a) 2.4 P(∆U ) 2.0 1.6 1.2 0.8 P 1 (∆U ) 0.4 1 0.0 -1.2 -0.8 -0.4 0 0.4 0.8 1.2 1.6 (b) 2.4 ∆U P(∆U ) 2.0 1.6 1.2 0.8 0.4 P 1 (∆U ) Free-energy perturbation calculations A pictorial representation of free-energy perturbation P 0 (∆U ) P 0 (∆U ) 0.0 -1 -0.8 -0.6 -0.4 -0.2 0 0.2 0.4 0.6 ∆U (c) 2.4 P(∆U ) 2.0 1.6 1.2 P 1 (∆U ) 0.8 no sampling 0.4 P 0 (∆U ) 0.0 -1 -0.8 -0.6 -0.4 -0.2 0 ∆U (d) 2.4 0 0.2 0.4 0.6 2.0 i P (∆U ) 1 1.6 1.2 1 P (∆U ) 0 P(∆U ) 0.8 1 1 0 0 0.4 P(∆U ) i,i+1 0.0 -1.2 -0.8 -0.4 0 ∆U 0.4 0.8 1.2 19 LU, KOFKE (2001) 0 In many instances, the important region of the reference system overlaps with only a part of the important region of the target system. The poorly sampled reminder of these important region contributes to inaccuracies in the estimated free energy differences, which, in some circumstances, could be substantial. If the two important regions do not overlap, or overlap only partially, it is usually necessary to stratify. The optimal enhanced sampling strategy is largely determined by the relationship between the two important regions in phase space. 19 Chris Chipot Free-energy calculations
Free-energy perturbation calculations “Alchemical transformations” How can the free energy differences associated with the transformation of a chemical species into a different one be calculated? Computational process often called “alchemical transformation” refers to the the inaccessible dream of the proverbial alchemist to transmute matter. The potential energy function is sufficiently malleable from a computational standpoint, that it can be gently altered to transform one chemical system into another, slightly modified one. 20 FEP applications of this approach include protein–ligand binding, host–guest chemistry, and solvation properties. 21 20 CHIPOT, POHORILLE (2007) 21 KOLLMAN (1993); KING (1993); KOLLMAN (1996); SIMONSON ET AL. (2002) Chris Chipot Free-energy calculations
Page 1 and 2: Free-energy calculations Measuring
Page 3 and 4: Foreword Free-energy differences ca
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Page 11 and 12: 6 JORGENSEN, RAVIMOHAN (1985) 7 SIM
Page 19 and 20: 8 WIDOM (1963) Free-energy perturba
Page 21 and 22: Substitute where Free-energy pertur
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Page 31 and 32: 11 HUMMER ET AL. (1996) 12 HÜNENBE
Page 35 and 36: 15 KIRKWOOD (1935) Free-energy pert
Page 37 and 38: 16 PEARLMAN, KOLLMAN (1989) Free-en
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Page 49 and 50: 22 POHORILLE ET AL. (2010) Free-ene
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Page 63 and 64: 33 BEUTLER ET AL. (1994) 34 ZACHARI
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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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