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Predicting 13Ca chemical shifts for validation of protein structures
(Springer, 2007-07)
The 13Ca chemical shifts for 16,299 residues from 213 conformations of four proteins (experimentally determined by X-ray crystallography and Nuclear Magnetic Resonance methods) were computed by using a combination of ...
Use of 13Ca chemical-shifts in protein structure determination
(American Chemical Society, 2007-05)
A physics-based method aimed at determining protein structures by using NOE-derived distances together with observed and computed 13C chemical shifts is proposed. The approach makes use of 13Cα chemical shifts, computed ...
Effect of chemical composition and microstructure on the mechanical behavior of fish scales from Megalops Atlanticus
(ELSEVIER SCIENCE BV, 2016-03-01)
This paper presents an experimental study of the composition, microstructure and mechanical behavior of scales from the Megalops Atlanticus (Atlantic tarpon). The microstructure and composition were evaluated by Scanning ...
Sequential nearest-neighbor effects on computed 13Cα chemical shifts
(Springer, 2010-09)
To evaluate sequential nearest-neighbor effects on quantum-chemical calculations of 13Cα chemical shifts, we selected the structure of the nucleic acid binding (NAB) protein from the SARS coronavirus determined by NMR in ...
Elucidating an Atmospheric Brown Carbon Species - Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning
(American Chemical Society, 2021-06)
Brown carbon (BrC) is involved in atmospheric light absorption and climate forcing and can cause adverse health effects. Understanding the formation mechanisms and molecular structure of BrC is of key importance in developing ...
CheSweet: An application to predict glycan’s chemicals shifts
(NumFOCUS, 2018-01)
Glycans are the most abundant and structurally diverse biomolecules in nature. The knowledge of the tridimensional structure of glycans is necessary to understand in detail, at atomic level, the molecular processes in which ...
Effects of side-chain orientation on the 13C chemical shifts of antiparallel β-sheet model peptides
(Springer, 2007-02)
The dependence of the 13C chemical shift on side-chain orientation was investigated at the density functional level for a two-strand antiparallel β-sheet model peptide represented by the amino acid sequence Ac-(Ala)3-X-(Ala)12- ...
Molecular structure of the cuticles of Dicroidium and Johnstonia (Corystospermaceae, Triassic, Argentina). Ecophysiological adaptations of two chemically indistinguishable, morphology-based taxa
(Elsevier Science, 2019-09)
Cuticles of compression-preserved Dicroidium odontopteroides and Johnstonia coriacea (Corystospermaceae, Upper Triassic, Mendoza, Argentina) are spectrochemically analyzed. The objectives included (i) studying the chemical ...
Overview of anticoagulant activity of sulfated polysaccharides from seaweeds in relation to their structures, focusing on those of green seaweeds
(Bentham Science Publishers, 2010-05)
The anticoagulant behavior of sulfated polysaccharides from seaweeds is reviewed based on their chemical structures. Analysis of the literature suggested that the driving force for the formation of the sulfated polysaccharide/ ...
Use of 13Ca chemical shifts for accurate determination of beta-Sheet structures in solution
(National Academy of Sciences, 2008-02)
A physics-based method, aimed at determining protein structures by using NOE-derived distance constraints together with observed and computed 13Cα chemical shifts, is applied to determine the structure of a 20-residue all-β ...