Modelling conformations and IR spectra of p-tert-butylthiacalix[4]arene tetraester using DFT method

Furer, V.L.; Borisoglebskaya, E.I.; Коваленко, В. И.

doi:10.1016/j.molstruc.2006.03.102

Cited by 9 publications

(1 citation statement)

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“…Further, there have been several research publications that focus on computational design and analysis of recognition properties of artificial receptors such as cyclodextrins, [1][2][3][4][5] dendrimers, 6-10 crown ethers, 11,12 and calixarenes. [13][14][15] Typically computational approaches were previously used for the design of small molecules. The computational design of supramolecular synthetic receptors (analogues of natural protein receptors) still remains very challenging.…”

Section: Introductionmentioning

confidence: 99%

Computational Design of Molecularly Imprinted Polymers

Subrahmanyam

Piletsky

2009

Combinatorial Methods for Chemical and Biological Sensors

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Artificial receptors have been in use for several decades as sensor elements, in affinity separation, and as models for investigation of molecular recognition. Although there have been numerous publications on the use of molecular modeling in characterization of their affinity and selectivity, very few attempts have been made on the application of molecular modeling in computational design of synthetic receptors. This chapter discusses recent successes in the use of computational design for the development of one particular branch of synthetic receptors -molecularly imprinted polymers.

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