NDLI: Estimating the Gibbs energy of hydration from molecular dynamics trajectories obtained by integral equations of the theory of liquids in the RISM approximation

Content Provider	Springer Nature Link
Author	Tikhov, D. A. Sobolev, E. V.
Copyright Year	2011
Abstract	A method of integral equations of the theory of liquids in the reference interaction site model (RISM) approximation is used to estimate the Gibbs energy averaged over equilibrium trajectories computed by molecular mechanics. Peptide oxytocin is selected as the object of interest. The Gibbs energy is calculated using all chemical potential formulas introduced in the RISM approach for the excess chemical potential of solvation and is compared with estimates by the generalized Born model. Some formulas are shown to give the wrong sign of Gibbs energy changes when peptide passes from the gas phase into water environment; the other formulas give overestimated Gibbs energy changes with the right sign. Note that allowance for the repulsive correction in the approximate analytical expressions for the Gibbs energy derived by thermodynamic perturbation theory is not a remedy.
Starting Page	654
Ending Page	659
Page Count	6
File Format	PDF
ISSN	00360244
Journal	Russian Journal of Physical Chemistry
Volume Number	85
Issue Number	4
e-ISSN	1531863X
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2011-03-11
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	hydration Gibbs energy molecular dynamics trajectories RISM approximation method of integral equations of the theory of liquids Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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