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Attention Score in Context
| Title |
Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent: Taxol (case study)
|
|---|---|
| Published in |
BMC Molecular and Cell Biology, October 2001
|
| DOI | 10.1186/1472-6769-1-2 |
| Pubmed ID | |
| Authors |
Ami Lakdawala, Minmin Wang, Neysa Nevins, Dennis C Liotta, Danuta Rusinska-Roszak, Marek Lozynski, James P Snyder |
| Abstract |
BACKGROUND: Molecular mechanics (MM) and quantum chemical (QM) calculations are widely applied and powerful tools for the stereochemical and conformational investigations of molecules. The same methods have been extensively used to probe the conformational profile of Taxol (Figure 1) both in solution and at the beta-tubulin protein binding site. RESULTS: In the present work, the relative energies of seven conformations of Taxol derived from NMR and X-ray analyses were compared with a set of widely used force fields and semiempirical MO methods coupled to a continuum solvent treatment. The procedures not only diverge significantly in their assessment of relative conformational energies, but none of them provide satisfactory agreement with experiment. CONCLUSIONS: For Taxol, molecular mechanics and semiempirical QM methods are unable to provide a consistent energetic ranking of side-chain conformations. For similar highly polar organic structures, "energy-free" conformational search methods are advised. |
X Demographics
The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 1 | 100% |
Mendeley readers
The data shown below were compiled from readership statistics for 7 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United Kingdom | 1 | 14% |
| Unknown | 6 | 86% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 4 | 57% |
| Student > Ph. D. Student | 2 | 29% |
| Student > Bachelor | 1 | 14% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 6 | 86% |
| Agricultural and Biological Sciences | 1 | 14% |
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 03 December 2019.
All research outputs
#20,656,161
of 25,374,647 outputs
Outputs from BMC Molecular and Cell Biology
#935
of 1,233 outputs
Outputs of similar age
#42,713
of 44,625 outputs
Outputs of similar age from BMC Molecular and Cell Biology
#3
of 3 outputs
Altmetric has tracked 25,374,647 research outputs across all sources so far. This one is in the 10th percentile – i.e., 10% of other outputs scored the same or lower than it.
So far Altmetric has tracked 1,233 research outputs from this source. They receive a mean Attention Score of 4.0. This one is in the 14th percentile – i.e., 14% of its peers scored the same or lower than it.
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