Patent · US Active

Method for the determination of intra- and intermolecular interactions in aqueous solution

US8688387B2 · kind B2 · utility

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17Claims

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Assignees

BAYER CROPSCIENCE AKTIENGESELLSCHAFT · DE
Universitaet Hamburg · DE

Inventors

Gudrun Lange · Kelkheim, DE
Robert Klein · Manchester, US
Juergen Albrecht · Bad Camberg, DE
Matthias Rarey · Pinneberg, DE
Ingo Reulecke · Hamburg, DE

Key dates

Filing date	Feb 6, 2012
Grant date	Apr 1, 2014
Priority date	—
Expiry date	Feb 6, 2032

Classification

Technology area (CPC Y)Emerging Cross-Sectional Technologies
CPC primaryY10T436/143333
WIPO fieldComputer technology
WIPO sectorElectrical engineering

Abstract

The present invention relates to the determination of intra- or intermolecular interaction between molecules in aqueous solution, the method comprising the steps of: (a) determining the dehydration of all atoms in the intermolecular interface, (b) adding the vacuum hydrogen bond energy, and (c) further adding the change in the free enthalpy of the interacting partners upon their interaction. The obtained results can be used for the prediction if and to what extent two molecules of various origin fit to each other.

Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.