Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties
Sign Up to like & getrecommendations! Published in 2022 at "Chemphyschem"
DOI: 10.1002/cphc.202200035
Abstract: Abstract We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by means of Molecular Dynamics (MD) calculations, exploring three possible formation processes: one‐by‐one growth, coalescence, and nanodroplets annealing. As a… read more here.
Keywords: exploring aurh; nanoalloys computational; aurh nanoalloys; computational perspective ... See more keywords
Hard and superhard materials: A computational perspective
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2018.10.048
Abstract: Abstract Hard and superhard materials are essential for a myriad of scientific, biomedical, and industrial applications. Their ability to resist indentation stems from the relationship between the crystal structure, chemical composition, and microstructure. The complexity… read more here.
Keywords: superhard materials; length scales; materials computational; computational perspective ... See more keywords
A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.12.015
Abstract: Abstract This paper deals with combined theoretical and experimental study of geometric, electronic and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential photosensitizer. The FT-IR spectrum of CTX in solid phase was recorded in… read more here.
Keywords: perspective vibrational; analysis; computational perspective; spectra ... See more keywords
Stable H-bond networks are crucial for selective CLK1 inhibition: a computational perspective
Sign Up to like & getrecommendations! Published in 2025 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2025.1582515
Abstract: Studying the selectivity mechanism of inhibitors towards highly similar isoforms is an important task in the development of new drugs, which are designed to avoid the undesired side effects in vivo. CDC-like kinase isoforms (CLKs)… read more here.
Keywords: selective clk1; clk1 inhibition; computational perspective; clk1 ... See more keywords
Inhibitors of DNA Methyltransferases From Natural Sources: A Computational Perspective
Sign Up to like & getrecommendations! Published in 2018 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2018.01144
Abstract: Naturally occurring small molecules include a large variety of natural products from different sources that have confirmed activity against epigenetic targets. In this work we review chemoinformatic, molecular modeling, and other computational approaches that have… read more here.
Keywords: methyltransferases natural; dna methyltransferases; natural sources; sources computational ... See more keywords
Role of Probiotics in the Management of COVID-19: A Computational Perspective
Sign Up to like & getrecommendations! Published in 2022 at "Nutrients"
DOI: 10.3390/nu14020274
Abstract: Coronavirus disease 2019 (COVID-19) was declared a pandemic at the beginning of 2020, causing millions of deaths worldwide. Millions of vaccine doses have been administered worldwide; however, outbreaks continue. Probiotics are known to restore a… read more here.
Keywords: covid computational; role probiotics; management covid; computational perspective ... See more keywords