ArticleJournal of chemical information and modeling2013
Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields.
Article in Journal of chemical information and modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed.
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- Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE.Journal of chemical theory and computation · 2021Article
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- Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding.Polymers · 2020Article
- Molecular docking analysis of P2X7 receptor with the beta toxin from Clostridium perfringens.Bioinformation · 2020Article
- Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.European journal of medicinal chemistry · 2019Article
- Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s.Journal of cheminformatics · 2019Article
- Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation.ACS central science · 2018Article
- Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments.PloS one · 2018Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
The frequency of biaryl substructures in a database of approved oral drugs has been analyzed. This led to designation of 20 prototypical biaryls plus 10 arylpyridinones for parametrization in the OPLS all-atom force fields. Bond stretching, angle-bending, and torsional parameters were developed to reproduce the MP2 geometries and torsional energy profiles. The transferability of the new parameters was tested through their application to three additional biaryls. The torsional energetics for the 33 biaryl molecules are analyzed and factors leading to preferences for planar and nonplanar geometries are identified. For liquid biphenyl, the computed density and heat of vaporization at the boiling point (255 °C) are also reported.
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