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Ratkova et al., 2010 - Google Patents

An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors

Ratkova et al., 2010

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Document ID
3028904123744802368
Author
Ratkova E
Chuev G
Sergiievskyi V
Fedorov M
Publication year
Publication venue
The Journal of Physical Chemistry B

External Links

Snippet

In this work, we report a novel method for the estimation of the hydration free energy of organic molecules, the structural descriptors correction (SDC) model. The method is based on a combination of the reference interaction site model (RISM) with several empirical …
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