Interplay of thermochemistry and structural chemistry,the journal (volume 24, 2013, issues 3–4) and the discipline

The contents of issues 3 and 4 for the calendar year 2013 are summarized in the current review of the journal Structural Chemistry. A brief thermochemical commentary is added to the summary of each paper.     

Interplay of thermochemistry and structural chemistry,the journal (volume 24, 2013, issues 5–6) and the discipline

The contents of issues 5 and 6 for the calendar year 2013 are summarized in the current review of the journal Structural Chemistry. A brief thermochemical commentary is added to the summary of each paper.     

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 1–2) and the discipline

The contents of issues 1 and 2 for the calendar year 2013 are summarized in the current review of the journal Structural Chemistry. In addition, a brief thermochemical commentary is added to the summary of each paper.     

‘Apples’ and ‘oranges’: comparing the structural aspects of biomineral- and ice-interaction proteins

The title of this review describes structural comparisons of protein classes whose task is to identify and interact with biological solids (minerals and ice). To date, the following trends have been noted: (1) biomineral-interaction proteins typically adopt unfolded, open conformations, and, where mineral binding motifs have been identified, these sequences exhibit structural trends towards extended, random coil, or other unstable secondary structures; (2) ice-interaction proteins typically adopt folded structures, featuring stable secondary structure preferences (α-helix, β-sheet, β-helix, etc.) and stable, planar ice binding motifs that exploit hydrophobicity and van der Waals’ interactions for ice binding.     

Complementary analytical methods for the phytochemical investigation of ‘Jardin de Granville’, a rose dedicated to cosmetics

‘Jardin de Granville’ is a new hybrid rose variety dedicated to cosmetic applications. To perform an exhaustive molecular investigation of the non-volatile secondary metabolites in this cultivar, a global approach was developed, combining four chromatographic techniques (HPTLC, HPLC-DAD-ELSD, UHPLC-HRMS and GC–MS). This approach afforded an on-line phytochemical fingerprinting of four plant organs of ‘Jardin de Granville’. Despite the wide diversity of molecular families and the pronounced differences in polarity between the molecules, this analytical strategy enabled an overview of the molecular composition of each sample to be rapidly obtained by HPTLC and HPLC and the molecular content to be correctly identified thanks to coupling with mass spectrometry. Polyphenols were identified in the EtOH/H₂O extracts; triterpenes, chlorophyll derivatives and lipids were characterized in the EtOAc extracts, and the fatty acids squalene, α-tocopherol and β-sitosterol were highlighted in the heptane extracts.     

New methods for the synthesis of phosphono-δ-lactones (microreview)

Chemistry of Heterocyclic Compounds - Phosphono-δ-lactones are widely used as bioactive compounds, flame retardants, and polymer building blocks. Over the past years, new methods to access...     

Features of the composition and structural transformations of manganese minerals of the lake Bol’shoe Miassovo (South Ural)

The mineral and microelement composition of natural manganese minerals from iron-manganese concretions of the Bol’shoe Miassovo lake (South Ural) is investigated. The structural transformations of the samples under the effect of different temperatures are studied. Apart from layered 9.6 Å and 7.2 Å structures of manganese minerals the lake samples often contain various manganese-containing carbonates. For carbonate minerals by IR spectroscopy the dependence of the wavenumbers of ν₂ and ν₄ vibrations of the CO₃ group on the mineral composition is analyzed. The composition of macro- and microelements of iron-manganese concretions of Bol’shoe Miassovo lake varies in wide ranges not only in different samples, but also in different parts of the same sample. An analysis of the microstructure of lake manganese concretions revealed their biomorphic nature that is exhibited in globe-shaped to filament organic bacterial forms.     

Exploring the effectiveness of the TSR-based protein 3-D structural comparison method for protein clustering,and structural motif identification and discovery of protein kinases,hydrolases, and SARS-CoV-2’s protein via the application of amino acid grouping

Development of protein 3-D structural comparison methods is essential for understanding protein functions. Some amino acids share structural similarities while others vary considerably. These structures determine the chemical and physical properties of amino acids. Grouping amino acids with similar structures potentially improves the ability to identify structurally conserved regions and increases the global structural similarity between proteins. We systematically studied the effects of amino acid grouping on the numbers of Specific/specific, Common/common, and statistically different keys to achieve a better understanding of protein structure relations. Common keys represent substructures found in all types of proteins and Specific keys represent substructures exclusively belonging to a certain type of proteins in a data set. Our results show that applying amino acid grouping to the Triangular Spatial Relationship (TSR)-based method, while computing structural similarity among proteins, improves the accuracy of protein clustering in certain cases. In addition, applying amino acid grouping facilitates the process of identification or discovery of conserved structural motifs. The results from the principal component analysis (PCA) demonstrate that applying amino acid grouping captures slightly more structural variation than when amino acid grouping is not used, indicating that amino acid grouping reduces structure diversity as predicted. The TSR-based method uniquely identifies and discovers binding sites for drugs or interacting proteins. The binding sites of nsp16 of SARS-CoV-2, SARS-CoV and MERS-CoV that we have defined will aid future antiviral drug design for improving therapeutic outcome. This approach for incorporating the amino acid grouping feature into our structural comparison method is promising and provides a deeper insight into understanding of structural relations of proteins.     

Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 4–6) and the discipline

In the current review of the journal Structural Chemistry, the contents of the issues 4–6 for the calendar year 2012 are related to thermochemistry. A brief thermochemical commentary is added to the summary of each paper.     

Determination of Phosphorous and Nitrogen in the Sediment of Lake ‘pamvotis’ (Greece)

Abstract

Phosphorous and nitrogen nutrients in the sediment of the lake Pamvotis were determined by standard methods of analysis. The pore water of the sediment was also analyzed for orthophosphate, ammonia and nitrate content. The results give evidence that nutrient phosphorus content of the sediment is increased at the summer periods and with nitrogen content being available during the whole year gives eutrophic behavior in the lake waters. However, the winter rains reduce the phosphorous content during the spring months. The phosphorus is introduced into the lake by agricultural runoffs and by trenches from urban areas. Several isolated events originating from activities of the inhabitants of the small island and the human activities around the lake give rise to temporary pollution of the lake waters.     

Interplay of thermochemistry and Structural Chemistry,the journal (volume 29, 2018, issues 3–4) and the discipline

The contents of issues 3 and 4 of Structural Chemistry from the calendar year 2018 are summarized in the present review. A brief thermochemical commentary and recommendations for future research have been added to the summary of each paper.

     

Interplay of thermochemistry and Structural Chemistry,the Journal (volume 22, 2011, issues 1–3) and the discipline

In the current review of the journal Structural Chemistry, the content of the first three issues for the calendar year 2011 is related to thermochemistry. Each paper is summarized and followed by a short thermochemical comment.     

Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 1–3) and the discipline

In the current review of the journal Structural Chemistry, the contents of the issues 1–3 for the calendar year 2012 are related to thermochemistry. A brief thermochemical commentary is added to the summary of each article.     

Interplay of thermochemistry and Structural Chemistry,the journal (volume 28, 2017, issues 3–4) and the discipline

Structural Chemistry - The contents of issues 3 and 4 of Structural Chemistry from the calendar year 2017 are summarized in the present review. A brief thermochemical commentary and recommendations...     

Cross-validation and evaluation of the performance of methods for the elemental analysis of forensic glass by μ-XRF, ICP-MS, and LA-ICP-MS

Elemental analysis of glass was conducted by 16 forensic science laboratories, providing a direct comparison between three analytical methods [micro-x-ray fluorescence spectroscopy (μ-XRF), solution analysis using inductively coupled plasma mass spectrometry (ICP-MS), and laser ablation inductively coupled plasma mass spectrometry]. Interlaboratory studies using glass standard reference materials and other glass samples were designed to (a) evaluate the analytical performance between different laboratories using the same method, (b) evaluate the analytical performance of the different methods, (c) evaluate the capabilities of the methods to correctly associate glass that originated from the same source and to correctly discriminate glass samples that do not share the same source, and (d) standardize the methods of analysis and interpretation of results. Reference materials NIST 612, NIST 1831, FGS 1, and FGS 2 were employed to cross-validate these sensitive techniques and to optimize and standardize the analytical protocols. The resulting figures of merit for the ICP-MS methods include repeatability better than 5 % RSD, reproducibility between laboratories better than 10 % RSD, bias better than 10 %, and limits of detection between 0.03 and 9 μg g^?1 for the majority of the elements monitored. The figures of merit for the μ-XRF methods include repeatability better than 11 % RSD, reproducibility between laboratories after normalization of the data better than 16 % RSD, and limits of detection between 5.8 and 7,400 μg g^?1. The results from this study also compare the analytical performance of different forensic science laboratories conducting elemental analysis of glass evidence fragments using the three analytical methods.

Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 1–2) and the discipline

Structural Chemistry - The contents of issues 1 and 2 of Structural Chemistry from the calendar year 2018 are summarized in the present review. A brief thermochemical commentary and recommendations...     

Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 5–6) and the discipline

The contents of issues 5 and 6 of Structural Chemistry from the calendar year 2018 are summarized in the present review. A brief thermochemical commentary and recommendations for future research have been added to the summary of each paper.