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Vol 52(2018) N 1 p. 108-117; DOI 10.1134/S0026893318010053 Full Text

S.O. Garbuzynskiy, A.V. Finkelstein*

Evaluation of the Accuracy of Calculation of the Standard Binding Entropy of Molecules from their Average Mobility in Molecular Crystals

Institute of Protein Research, Russian Academy of Sciences, Pushchino, Moscow oblast, 142290 Russia

*afinkel@vega.protres.ru
Received - 2017-06-21; Accepted - 2017-08-30

One of the main problems in attempts to predict the binding constants of molecules (or free energies of their binding) is the correct evaluation of configurational binding entropy. This evaluation is possible by methods of molecular dynamics simulation, but these simulations require a lot of computational time. Earlier, we have developed an alternative approach which allows the fast calculation of the binding entropy from summarizing the available data on sublimation of crystals. Our method is based on evaluating the mean amplitude of the movements that are restricted in the bound molecule, e.g., in a crystal, but are not restricted in the free state, e.g., in vapor. In this work, it is shown that the standard entropy of binding of molecules by crystals under standard conditions (1 atm, 25°C) can be assessed rather accurately from geometric and physical parameters of the molecule and the average amplitude of the molecule motions in crystals estimated in our previous work.

standard sublimation entropy, binding entropy, amplitude of molecular movements in a crystal, sublimation enthalpy, molecular crystals, computational chemistry and biochemistry



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