Investigating binding of insecticide buprofezin to DNA by experimental and metadynamics simulation studies
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2022.2050949
Abstract: Abstract Buprofezin (BUP) is an insecticide which belongs to the thiadiazine structural family and known to damage DNA in mice. Though its toxic effect on human is not known clearly, understanding the mechanism of interaction… read more here.
Keywords: bup dna; buprofezin; dna; simulation studies ... See more keywords
Ab initio molecular metadynamics simulation for S-nitrosylation by nitric oxide: S-nitroxide as the key intermediate
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Simulation"
DOI: 10.1080/08927022.2017.1319059
Abstract: Abstract Snitric oxide plays important roles in protein S-nitrosylation, in which thionitroxide (RSNHO) may serve as a signal at the cysteine site. Car-Parrinello metadynamics method was employed to investigate the possible fate of thionitroxide (S-nitroxide)… read more here.
Keywords: molecular metadynamics; simulation nitrosylation; nitrosylation; metadynamics simulation ... See more keywords
Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides
Sign Up to like & getrecommendations! Published in 2020 at "Royal Society Open Science"
DOI: 10.1098/rsos.191562
Abstract: We report semi-empirical tight-binding simulations of the interaction between Al(III) and biologically relevant peptides. The GFN2-XTB method is shown to accurately reproduce previously reported and density functional theory (DFT)-calculated geometries of model systems. Molecular dynamics… read more here.
Keywords: quantum chemical; molecular dynamics; chemical molecular; metadynamics simulation ... See more keywords