scholarly journals Computational study of the interplay between intermolecular interactions and CO2orientations in type I hydrates

2017 ◽  
Vol 19 (4) ◽  
pp. 3384-3393 ◽  
Author(s):  
M. Pérez-Rodríguez ◽  
A. Vidal-Vidal ◽  
J. M. Míguez ◽  
F. J. Blas ◽  
J.-P. Torré ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Intermolecular Interactions ◽  
Computational Study ◽  
Type I ◽  
Lattice Geometry

Carbon dioxide molecules show a rich orientation landscape when they are enclathrated in type I hydrates, due to lattice geometry but also to intermolecular guest–guest interactions.

scholarly journals How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study

2021 ◽  
pp. 113422
Author(s):  
Natarajan Sathiyamoorthy Venkataramanan ◽  
Ambigapathy Suvitha ◽  
Royoji Sahara ◽  
Yoshiuki Kawazoe
Keyword(s):  
Intermolecular Interactions ◽  
Computational Study

Intermolecular interactions between a Ru complex and organic dyes in cosensitized solar cells: a computational study

2014 ◽  
Vol 16 (30) ◽  
pp. 16166 ◽  
Author(s):  
Hitoshi Kusama ◽  
Takashi Funaki ◽  
Nagatoshi Koumura ◽  
Kazuhiro Sayama
Keyword(s):  
Solar Cells ◽  
Intermolecular Interactions ◽  
Organic Dyes ◽  
Computational Study ◽  
Ru Complex

Analysis of Avoided Carbon-Dioxide Due to Photovoltaic and Wind Turbine Technologies Displacing Electrical Peaking Facilities

2009 ◽  
Author(s):  
Jarod C. Kelly ◽  
Deepak Sivaraman ◽  
Gregory A. Keoleian
Keyword(s):  
Carbon Dioxide ◽  
Renewable Energy ◽  
Carbon Dioxide Emissions ◽  
Computational Study ◽  
San Antonio ◽  
Carbon Dioxide Emission ◽  
Renewable Energy Technologies ◽  
Energy Technologies ◽  
The Impact ◽  
Renewable Technology

Many studies that examine the impact of renewable energy installations on avoided carbon-dioxide utilize national, regional or state averages to determine the predicted carbon-dioxide offset. The approach of this computational study was to implement a dispatching strategy in order to determine precisely which electrical facilities would be avoided due to the installation of renewable energy technologies. This study focused on a single geographic location for renewable technology installation, San Antonio, Texas. The results indicate an important difference between calculating avoided carbon-dioxide when using simple average rates of carbon-dioxide emissions and a dispatching strategy that accounts for the specific electrical plants used to meet electrical demands. The avoided carbon-dioxide due to renewable energy technologies is overestimated when using national, regional and state averages. This occurs because these averages include the carbon-dioxide emission factors of electrical generating assets that are not likely to be displaced by the renewable technology installation. The study also provides a comparison of two specific renewable energy technologies: photovoltaics (PV) and wind turbines. The results suggest that investment in PV is more cost effective for the San Antonio location. While the results are only applicable to this location, the methodology is useful for evaluating renewable technologies at any location.

scholarly journals Effect of hydroxylysine-O-glycosylation on the structure of type I collagen molecule: A computational study

Glycobiology ◽  
2020 ◽  
Vol 30 (10) ◽  
pp. 830-843
Author(s):  
Ming Tang ◽  
Xiaocong Wang ◽  
Neha S Gandhi ◽  
Bethany Lachele Foley ◽  
Kevin Burrage ◽  
...  
Keyword(s):  
Force Field ◽  
Type I Collagen ◽  
Computational Study ◽  
Experimental Studies ◽  
Helical Structure ◽  
Atomic Level ◽  
Collagen Molecule ◽  
Type I ◽  
Dynamic Simulations ◽  
Force Field Parameters

Abstract Collagen undergoes many types of post-translational modifications (PTMs), including intracellular modifications and extracellular modifications. Among these PTMs, glycosylation of hydroxylysine (Hyl) is the most complicated. Experimental studies demonstrated that this PTM ceases once the collagen triple helix is formed and that Hyl-O-glycosylation modulates collagen fibrillogenesis. However, the underlying atomic-level mechanisms of these phenomena remain unclear. In this study, we first adapted the force field parameters for O-linkages between Hyl and carbohydrates and then investigated the influence of Hyl-O-glycosylation on the structure of type I collagen molecule, by performing comprehensive molecular dynamic simulations in explicit solvent of collagen molecule segment with and without the glycosylation of Hyl. Data analysis demonstrated that (i) collagen triple helices remain in a triple-helical structure upon glycosylation of Hyl; (ii) glycosylation of Hyl modulates the peptide backbone conformation and their solvation environment in the vicinity and (iii) the attached sugars are arranged such that their hydrophilic faces are well exposed to the solvent, while their hydrophobic faces point towards the hydrophobic portions of collagen. The adapted force field parameters for O-linkages between Hyl and carbohydrates will aid future computational studies on proteins with Hyl-O-glycosylation. In addition, this work, for the first time, presents the detailed effect of Hyl-O-glycosylation on the structure of human type I collagen at the atomic level, which may provide insights into the design and manufacture of collagenous biomaterials and the development of biomedical therapies for collagen-related diseases.

Base initiated depolymerization of polycarbonates to epoxide and carbon dioxide co-monomers: a computational study

2013 ◽  
Vol 15 (6) ◽  
pp. 1578 ◽  
Author(s):  
Donald J. Darensbourg ◽  
Andrew D. Yeung ◽  
Sheng-Hsuan Wei
Keyword(s):  
Carbon Dioxide ◽  
Computational Study
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