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Their approach to include flexibility yielded better energetic discrimination between correct and incorrect docking models and a significant improvement in the quality of their predictions.
Energetic discrimination between Michael transition states TS-J and TS-K results from differing cyclohexylthiourea conformations: Rotation about the C cyclohexyl)–N thiourea) bond reveals a 4 kcal mol−1 conformational preference for the thiourea C N bond to be syn-coplanar with the cyclohexyl C H bond (ϕCNCH=30°) over the antiperiplanar conformation (ϕCNCH=180°).
Sartori, P. & Pigolotti, S. Kinetic versus Energetic Discrimination in Biological Copying.
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Based on previous work, a setup allowing discrimination between energetic and non-energetic materials was developed.
The present study investigates the feasibility of library free discrimination between energetic and non-energetic materials, based on the behavior of the substance rather than its chemical composition.
Displaced boomers also believe they are victims of age discrimination, because employers can easily find a young, energetic worker who will accept lower pay and who can potentially stick around for decades rather than a few years.
Energetic lawmakers, many detached from the reality of building and running a business, have extended some type of legal discrimination protection to about 80% of the nation's workforce.
More energetic".
Felt energetic.
"Very energetic.
All are impetuously energetic.
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