Quantum mechanical study of human carbonic anhydrase II in complex with polyamines as novel inhibitors: Kinetic and thermodynamic investigation
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112911
Abstract: Abstract Spermine and spermidine polyamines are investigated as a new class inhibitors of different carbonic anhydrase (CA) isoforms using DFT calculations. Our results indicate these two polyamines, inhibited the human carbonic anhydrase with very different… read more here.
Keywords: carbonic anhydrase; human carbonic; study human; quantum mechanical ... See more keywords
A quantum mechanical study of the optical response evolution in nanorod dimers
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.045
Abstract: Abstract Using the time dependent density functional theory calculations, we investigate how the optical response in Aluminium nanorod dimers evolve as a function of different tuning parameters such as gap distances (3–14 A), structural configurations (compact,… read more here.
Keywords: gap; nanorod dimers; quantum mechanical; optical response ... See more keywords
Unraveling the helianane family: a complementary quantum mechanical study
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Chemistry"
DOI: 10.1039/d0nj01396j
Abstract: The skeleton of the helianane's family is an unsolved controversial topic. Recent synthetic studies and 13C NMR structural analysis have demanded for an amendment of helianane to the open ring curcudiol. However, some authors argue… read more here.
Keywords: helianane family; helianane; complementary quantum; quantum mechanical ... See more keywords
Rheological and mechanical study of micro-nano sized biocarbon-PLA biodegradable biocomposites
Sign Up to like & getrecommendations! Published in 2023 at "BioResources"
DOI: 10.15376/biores.18.3.4492-4509
Abstract: Pinewood sawdust was pyrolyzed to create a micro-nanocarbon. The adsorbent’s particle size was reduced during a ball milling procedure to improve the surface area and encourage porosity growth. The synergistic effects of micro-nano-adsorbent-reinforced poly(lactic acid)… read more here.
Keywords: pla; mechanical study; rheological mechanical; study micro ... See more keywords
Thermo-Mechanical Study of TIG Welding of Ti-6Al-4V for Residual Stresses Considering Solid State Phase Transformation
Sign Up to like & getrecommendations! Published in 2023 at "Metals"
DOI: 10.3390/met13051001
Abstract: To overcome the detrimental effect of residual stress in welded joints, which affects the overall performance of the welded structure, this paper studies the magnitude and distribution of residual stress after welding and local post-weld… read more here.
Keywords: stress; residual stress; mechanical study; thermo mechanical ... See more keywords