Applications of Topological Methods in Molecular Chemistry

2016 ◽  
Keyword(s):  
Molecular Chemistry ◽  
Topological Methods

Exploring the molecular chemistry and excitation in obscured LIRGs: An ALMA mm-wave spectral scan of NGC 4418

2015 ◽  
Vol 75-76 ◽  
pp. 67-68
Author(s):  
F. Costagliola ◽  
K. Sakamoto ◽  
S. Muller ◽  
S. Martín ◽  
S. Aalto
Keyword(s):  
Molecular Chemistry ◽  
Spectral Scan

scholarly journals Protein secondary structures (α-helix and β-sheet) at a cellular level and protein fractions in relation to rumen degradation behaviours of protein: a new approach

2005 ◽  
Vol 94 (5) ◽  
pp. 655-665 ◽  
Author(s):  
Peiqiang Yu
Keyword(s):  
Nutritive Value ◽  
Secondary Structures ◽  
Cellular Level ◽  
Heat Processing ◽  
Molecular Chemistry ◽  
New Approach ◽  
Ftir Microspectroscopy ◽  
Protein Secondary Structures ◽  
Α Helix ◽  
Β Sheet

Studying the secondary structure of proteins leads to an understanding of the components that make up a whole protein, and such an understanding of the structure of the whole protein is often vital to understanding its digestive behaviour and nutritive value in animals. The main protein secondary structures are the α-helix and β-sheet. The percentage of these two structures in protein secondary structures influences protein nutritive value, quality and digestive behaviour. A high percentage of β-sheet structure may partly cause a low access to gastrointestinal digestive enzymes, which results in a low protein value. The objectives of the present study were to use advanced synchrotron-based Fourier transform IR (S-FTIR) microspectroscopy as a new approach to reveal the molecular chemistry of the protein secondary structures of feed tissues affected by heat-processing within intact tissue at a cellular level, and to quantify protein secondary structures using multicomponent peak modelling Gaussian and Lorentzian methods, in relation to protein digestive behaviours and nutritive value in the rumen, which was determined using the Cornell Net Carbohydrate Protein System. The synchrotron-based molecular chemistry research experiment was performed at the National Synchrotron Light Source at Brookhaven National Laboratory, US Department of Energy. The results showed that, with S-FTIR microspectroscopy, the molecular chemistry, ultrastructural chemical make-up and nutritive characteristics could be revealed at a high ultraspatial resolution (∼10 μm). S-FTIR microspectroscopy revealed that the secondary structure of protein differed between raw and roasted golden flaxseeds in terms of the percentages and ratio of α-helixes and β-sheets in the mid-IR range at the cellular level. By using multicomponent peak modelling, the results show that the roasting reduced (P<0·05) the percentage of α-helixes (from 47·1 % to 36·1 %: S-FTIR absorption intensity), increased the percentage of β-sheets (from 37·2 % to 49·8 %: S-FTIR absorption intensity) and reduced the α-helix to β-sheet ratio (from 0·3 to 0·7) in the golden flaxseeds, which indicated a negative effect of the roasting on protein values, utilisation and bioavailability. These results were proved by the Cornell Net Carbohydrate Protein System in situ animal trial, which also revealed that roasting increased the amount of protein bound to lignin, and well as of the Maillard reaction protein (both of which are poorly used by ruminants), and increased the level of indigestible and undegradable protein in ruminants. The present results demonstrate the potential of highly spatially resolved synchrotron-based infrared microspectroscopy to locate ‘pure’ protein in feed tissues, and reveal protein secondary structures and digestive behaviour, making a significant step forward in and an important contribution to protein nutritional research. Further study is needed to determine the sensitivities of protein secondary structures to various heat-processing conditions, and to quantify the relationship between protein secondary structures and the nutrient availability and digestive behaviour of various protein sources. Information from the present study arising from the synchrotron-based IR probing of the protein secondary structures of protein sources at the cellular level will be valuable as a guide to maintaining protein quality and predicting digestive behaviours.

scholarly journals Molecular chemistry approaches for tuning the properties of two-dimensional transition metal dichalcogenides

2018 ◽  
Vol 47 (17) ◽  
pp. 6845-6888 ◽  
Author(s):  
Simone Bertolazzi ◽  
Marco Gobbi ◽  
Yuda Zhao ◽  
Claudia Backes ◽  
Paolo Samorì
Keyword(s):  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Chemical Properties ◽  
Two Dimensional ◽  
Multifunctional Materials ◽  
Molecular Chemistry ◽  
Physico Chemical ◽  
Metal Dichalcogenides

A variety of molecular chemistry approaches are currently investigated for tailoring the physico-chemical properties of ultrathin transition metal dichalcogenides towards novel hybrid multifunctional materials and devices.

scholarly journals The thermal decomposition of furfural: molecular chemistry unraveled

2019 ◽  
Vol 37 (1) ◽  
pp. 445-452 ◽  
Author(s):  
Florence H. Vermeire ◽  
Hans-Heinrich Carstensen ◽  
Olivier Herbinet ◽  
Frédérique Battin-Leclerc ◽  
Guy B. Marin ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Molecular Chemistry

scholarly journals Effect of Thermal and Hydro-Catalytic Treatment on the Molecular Chemistry of Narrow Fractions of Athabasca Bitumen Pitch

2001 ◽  
Vol 15 (1) ◽  
pp. 113-119 ◽  
Author(s):  
S. Zhao ◽  
L. S. Kotlyar ◽  
J. R. Woods ◽  
B. D. Sparks ◽  
K. H. Chung
Keyword(s):  
Molecular Chemistry ◽  
Athabasca Bitumen ◽  
Catalytic Treatment

scholarly journals Topological Methods for Searching Barriers and Reaction Paths

2003 ◽  
Vol 91 (18) ◽  
Author(s):  
Sorin Tănase-Nicola ◽  
Jorge Kurchan
Keyword(s):  
Reaction Paths ◽  
Topological Methods

Theoretical Studies in Palladium and Platinum Molecular Chemistry

2000 ◽  
Vol 100 (2) ◽  
pp. 543-600 ◽  
Author(s):  
Alain Dedieu
Keyword(s):  
Theoretical Studies ◽  
Molecular Chemistry
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