A revised treatment of the non-electrostatic contribution to the solvation free energy of DNA-binding ligandsстатья
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Дата последнего поиска статьи во внешних источниках: 2 декабря 2016 г.
Авторы:
Kostjukov V.V. ,
Evstigneev M.P.
Журнал:
Journal of Molecular Liquids
Том:
163
Номер:
3
Год издания:
2011
Издательство:
Elsevier BV
Местоположение издательства:
Netherlands
Первая страница:
178
Последняя страница:
180
DOI:
10.1016/j.molliq.2011.09.012
Аннотация:
A revised magnitude of the microscopic surface tension coefficient, γvdW, is suggested to account for the van der Waals solvation energy, ΔGvdW solv, in the standard expression ΔGvdW solv = γvdW · ΔA, where ΔA is the change in solvent accessible surface area on complexation. The revised value of γvdW = - 0.063(± 0.008) kcal/mol/Å2 is based on the decomposition of the Gibbs free energy for 49 reactions of non-covalent bimolecular ligand-DNA and ligand-ligand complexation, involving 20 DNA-binding molecules that differ in structure and charge state. The total non-electrostatic contribution to the solvation free energy can also be calculated from the standard equation ΔGnel solv = γnel · ΔA with the revised coefficient γnel = - 0.013(± 0.008) kcal/mol/Å2. It is proposed that these results may be utilized for analysis of any ligand-DNA or ligand-ligand interaction, if the structure and other physical properties of the interacting molecules do not change on complexation. © 2011 Elsevier B.V. All Rights Reserved.
Добавил в систему:
Евстигнеев Максим Павлович