Calculation of mobility and entropy of the binding of molecules by crystalsстатья
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Дата последнего поиска статьи во внешних источниках: 6 февраля 2017 г.
Аннотация:A simple method for evaluating a range of molecular movements in crystals has
been developed. This estimate is needed to calculate the entropy of binding, in
particular in protein-ligand complexes. The estimate is based on experimental
data concerning the enthalpy of sublimation and saturated vapor pressure obtained
for 15 organic crystals with melting temperatures of 25-80°С. For this set, we
calculated the values of the average range and the corresponding average
amplitude of molecular movements in crystals that constituted 0.75 ± 0.14 Å and
0.18 ± 0.03 Å, respectively. The entropy of sublimation calculated based on the
average range of molecular movements in crystals was well consistent with the
experimental data.