title: [Calculation of mobility and entropy of the binding of molecules by crystals].
abstract: 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.
authors.affiliation: Institute of Protein Research, Russian Academy of Sciences, Pushchino, Moscow oblast, 142290, Russia.
authors.forename: S O
authors.initials: SO
authors.lastname: Garbuzynskiy
authors.affiliation: Institute of Protein Research, Russian Academy of Sciences, Pushchino, Moscow oblast, 142290, Russia.|afinkel@vega.protres.ru.
authors.forename: A V
authors.initials: AV
authors.lastname: Finkelstein
mesh_terms: D001713:Biphenyl Compounds / Q000737:chemistry*; D002209:Caprolactam / Q000737:chemistry*; D019277:Entropy; D007546:Isoquinolines / Q000737:chemistry*; D009596:Nitrophenols / Q000737:chemistry*; D013696:Temperature; D014992:Xylenes / Q000737:chemistry*
chemical_list: D001713:Biphenyl Compounds; D002209:Caprolactam; D007546:Isoquinolines; D009596:Nitrophenols; D014992:Xylenes; C010574:biphenyl; C039109:isoquinoline; C016834:3,5-xylenol
keywords: amplitude of movements; biochemistry; computational chemistry; molecular crystals; range of molecular movements in crystals; sublimation enthalpy; sublimation entropy