First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
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Title
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
Authors
Keywords
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Journal
Scientific Data
Volume 3, Issue -, Pages 160009
Publisher
Springer Nature
Online
2016-02-16
DOI
10.1038/sdata.2016.9
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Note: Only part of the references are listed.- Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
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- (2012) Franca Maria Floris et al. JOURNAL OF CHEMICAL PHYSICS
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