| Title |
A computational approach to studying monomer selectivity towards the template in an imprinted polymer
|
|---|---|
| Published in |
Journal of Molecular Modeling, January 2009
|
| DOI | 10.1007/s00894-008-0437-2 |
| Pubmed ID | |
| Authors |
Siavash Riahi, Farrin Edris-Tabrizi, Mehran Javanbakht, Mohammad Reza Ganjali, Parviz Norouzi |
| Abstract |
A computational approach was proposed to study monomer-template interactions in a molecularly imprinted polymer (MIP) in order to gain insight at the molecular level into imprinting polymer selectivity, regarding complex formation between template and monomer at the pre-polymerisation step. This is the most important step in MIP preparation. In the present work, chlorphenamine (CPA), diphenhydramine (DHA) and methacrylic acid (MAA), were chosen as the template, non-template, and monomer, respectively. The attained complexes were optimised, and changes in the interaction energies, atomic charges, IR spectroscopy results, dipole moment, and polarisability were studied. The effects of solvent on template-monomer interactions were also investigated. According to a survey of the literature, this is the first work in which dipole moment and polarisability were used to predict the types of interactions existing in pre-polymerisation complexes. In addition, the density functional tight-binding (DFTB) method, an approximate version of the density functional theory (DFT) method that was extended to cover the London dispersion energy, was used to calculate the interaction energy. |
Mendeley readers
The data shown below were compiled from readership statistics for 40 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| India | 1 | 3% |
| Germany | 1 | 3% |
| Unknown | 38 | 95% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 14 | 35% |
| Researcher | 8 | 20% |
| Lecturer | 4 | 10% |
| Student > Doctoral Student | 2 | 5% |
| Professor | 2 | 5% |
| Other | 7 | 18% |
| Unknown | 3 | 8% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 24 | 60% |
| Chemical Engineering | 2 | 5% |
| Pharmacology, Toxicology and Pharmaceutical Science | 2 | 5% |
| Unspecified | 2 | 5% |
| Materials Science | 1 | 3% |
| Other | 1 | 3% |
| Unknown | 8 | 20% |
Attention Score in Context
This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 22 May 2013.
All research outputs
#20,194,150
of 22,711,242 outputs
Outputs from Journal of Molecular Modeling
#623
of 810 outputs
Outputs of similar age
#163,619
of 169,303 outputs
Outputs of similar age from Journal of Molecular Modeling
#14
of 15 outputs
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So far Altmetric has tracked 810 research outputs from this source. They receive a mean Attention Score of 2.7. This one is in the 1st percentile – i.e., 1% of its peers scored the same or lower than it.
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We're also able to compare this research output to 15 others from the same source and published within six weeks on either side of this one. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.