diff --git a/solventmapcreator/solvationcalculation/solvationcalculator.py b/solventmapcreator/solvationcalculation/solvationcalculator.py index d7f12d7b7adf4412f876c7b1d6ae426a23d73978..e085aa94accadff855a75d57ad8674ecbc75ed33 100644 --- a/solventmapcreator/solvationcalculation/solvationcalculator.py +++ b/solventmapcreator/solvationcalculation/solvationcalculator.py @@ -11,8 +11,21 @@ where R is gas constant, T is temperature, K is association constant, theta is fractional occupancy of the phase, -S1, S2 are the solvation energy of SSIP 1 and 2 respectively. +S1, S2 are the solvation energy of SSIP 1 and 2 respectively. This is just +the binding energy contribution, \delta G_{b}. +First term in expression. Derivation: + Consider SSIPs i and j that interact, K_{ij}!=1, and assume self interaction is zero. + + [i] = [i_{free}] + K[i_{free}][j_{free}] + + and noting that [i_{free}] = [j_{free}] + probability that SSIP is unbound is: + P_{f} = [i_{free}]/[i] = -1 + sqrt(1 + 4K*theta)]/[2K*theta] + so the correction per SSIP is + R* T * ln( [-1 + sqrt(1 + 4K*theta)]/[2K*theta]) + Since both SSIPs have a probility of being free then this becomes + 2*R * T * ln( [-1 + sqrt(1 + 4K*theta)]/[2K*theta]) @author: mark """