ArticleJournal of chemical theory and computation2010
E/Z Energetics for Molecular Modeling and Design.
Article in Journal of chemical theory and computation, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
8 citing papers in PubMed.
- Investigation of Host-Guest Interactions in 2-Ureido-4-ferrocenylpyrimidine Derivatives.International journal of molecular sciences · 2024Article
- Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.Journal of computer-aided molecular design · 2023Review
- Kirkwood-Buff-Derived Force Field for Peptides and Proteins: Philosophy and Development of KBFF20.Journal of chemical theory and computation · 2021Article
- A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.Chemical science · 2019Article
- Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.The journal of physical chemistry. B · 2016Article
- Article
- In-solution conformational analysis of the XCYCH3 moiety for small esters and ethers with all combinations of X, Y = O, S.Molecules (Basel, Switzerland) · 2013Article
- Virtual screening and optimization yield low-nanomolar inhibitors of the tautomerase activity of Plasmodium falciparum macrophage migration inhibitory factor.Journal of medicinal chemistry · 2012Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
Abstract
Thermochemical data have been obtained from G3B3 quantum mechanical calculations for 18 prototypical organic molecules, which exhibit E/Z conformational equilibria. The results are fundamentally important for molecular design including evaluation of structures from protein-ligand docking. For the 18 E/Z pairs, relative energies, enthalpies, free energies, and dipole moments are reported; the E - Z free-energy differences at 298 K range from +8.2 kcal/mol for 1,3-dimethyl carbamate to -6.4 kcal/mol for acetone oxime. A combination of steric and electronic effects can rationalize the variations. Free energies of hydration were also estimated using the GB/SA continuum solvent model. These results indicate that differential hydration is unlikely to qualitatively change the preferred direction of the E/Z equilibria, though further study with free-energy methods using explicit solvent is desirable.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.