Method for studying cucurbituril and object inclusion strength

The invention relates to a method for predicting binding constants of cucurbituril and small objective molecules. The method comprises the following specific steps of firstly, constructing a structure of a system; secondly, calculating a free energy curve during inclusion of cucurbituril and an obje...

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Bibliographic Details
Main Authors BIAN XIHUI, LI SHUJUAN, LIU LUXIAN, WEI JUNFU, ZHAO XIHONG
Format Patent
LanguageEnglish
Published 25.03.2015
Subjects
CALCULATING
COMPUTING
COUNTING
ELECTRIC DIGITAL DATA PROCESSING
PHYSICS
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Summary:The invention relates to a method for predicting binding constants of cucurbituril and small objective molecules. The method comprises the following specific steps of firstly, constructing a structure of a system; secondly, calculating a free energy curve during inclusion of cucurbituril and an object; and finally, calculating binding constants by using an Eyring formula on that basis. A result shows that the calculating result obtained by using the method is quite close to an environment value. The efficiency of evaluation of the binding constants of the cucurbituril and the small objective molecules can be improved remarkably, and a theoretical guidance is provided for further improvement of a drug carrier based on cucurbituril and object inclusion. Therefore, the theoretical method can be used for predicting the binding constants of the cucurbituril and the objective molecules.
Bibliography:Application Number: CN20141757814