Fus‐SMO: Kinetics, Biochemical Characterisation and In Silico Modelling of a Chimeric Styrene Monooxygenase Demonstrating Quantitative Coupling Efficiency
Sign Up to like & getrecommendations! Published in 2024 at "ChemBioChem"
DOI: 10.1002/cbic.202300833
Abstract: The styrene monooxygenase, a two‐component enzymatic system for styrene epoxidation, was characterised through the study of Fus‐SMO – a chimera resulting from the fusion of StyA and StyB using a flexible linker. Notably, it remains… read more here.
Keywords: efficiency; silico modelling; styrene monooxygenase; smo ... See more keywords
In silico modelling of DNA nanostructures
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Structural Biotechnology Journal"
DOI: 10.1016/j.csbj.2020.05.016
Abstract: The rise of material science and nanotechnology created a demand for a next generation of materials and procedures that can transcend the shaping of simple geometrical nano-objects. As a legacy of the technological progress made… read more here.
Keywords: dna; silico modelling; modelling dna; dna nanostructures ... See more keywords
Human T cells in silico: Modelling dynamic intracellular calcium and its influence on cellular electrophysiology.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of immunological methods"
DOI: 10.1016/j.jim.2018.06.020
Abstract: A network of ion currents influences basic cellular T cell functions. After T cell receptor activation, changes in highly regulated calcium levels play a central role in triggering effector functions and cell differentiation. A dysregulation… read more here.
Keywords: intracellular calcium; modelling dynamic; silico modelling; cells silico ... See more keywords
In silico modelling of apoptosis induced by photodynamic therapy.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of theoretical biology"
DOI: 10.1016/j.jtbi.2017.09.028
Abstract: Photodynamic therapy (PDT) is an emergent technique used for the treatment of several diseases. After PDT, cells die by necrosis, apoptosis or autophagy. Necrosis is produced immediately during photodynamic therapy by high concentration of reactive… read more here.
Keywords: photodynamic therapy; silico modelling; apoptosis induced; modelling apoptosis ... See more keywords
In silico modelling of apo-lactoferrin under simulated gastric conditions: Structural dynamics, binding with β-lactoglobulin and α-lactalbumin, and functional implications
Sign Up to like & getrecommendations! Published in 2021 at "Lwt - Food Science and Technology"
DOI: 10.1016/j.lwt.2021.111726
Abstract: Abstract This study employs computational techniques to investigate whether the inclusion of β-lactoglobulin and α-lactalbumin can enhance the molecular stability of apo-lactoferrin in conditions of gastric pH. Atomistic molecular dynamics simulations reveal that acidic pH… read more here.
Keywords: modelling apo; lactoglobulin lactalbumin; silico modelling; apo lactoferrin ... See more keywords
Biomechanical interpretation of observed fatigue fractures of peripheral Nitinol stents in the superficial femoral arteries through in silico modelling.
Sign Up to like & getrecommendations! Published in 2020 at "Medical hypotheses"
DOI: 10.1016/j.mehy.2020.109771
Abstract: PURPOSE To suggest an in silico modelling approach to estimate the fatigue failure on peripheral Nitinol stents implanted in the superficial femoral artery (SFA) and interpret the clinically observed stent fractures of a retrospective series… read more here.
Keywords: superficial femoral; nitinol stents; silico modelling; biomechanical interpretation ... See more keywords
In silico modelling of chelate stabilized tetrylene derivatives
Sign Up to like & getrecommendations! Published in 2024 at "RSC Advances"
DOI: 10.1039/d4ra01515k
Abstract: The steric and electronic effects of specific ligands can play crucial roles in stabilizing unsaturated tetrylene species. In this work, hybrid density functional theory (DFT) methods, quantum theory of atoms in molecules (QTAIM) investigations and… read more here.
Keywords: silico modelling; stabilized tetrylene; modelling chelate; chelate stabilized ... See more keywords
In silico modelling of organ-on-a-chip devices: an overview
Sign Up to like & getrecommendations! Published in 2025 at "Frontiers in Bioengineering and Biotechnology"
DOI: 10.3389/fbioe.2024.1520795
Abstract: An organ-on-a-chip (OOAC) is a microscale device designed to mimic the functions and complexity of in vivo human physiology. Different from traditional culture systems, OOACs are capable of replicating the biochemical microenvironment, tissue-tissue interactions, and… read more here.
Keywords: silico modelling; chip devices; culture; modelling organ ... See more keywords
Sea Anemones Responding to Sex Hormones, Oxybenzone, and Benzyl Butyl Phthalate: Transcriptional Profiling and in Silico Modelling Provide Clues to Decipher Endocrine Disruption in Cnidarians
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Genetics"
DOI: 10.3389/fgene.2021.793306
Abstract: Endocrine disruption is suspected in cnidarians, but questions remain how occurs. Steroid sex hormones are detected in corals and sea anemones even though these animals do not have estrogen receptors and their repertoire of steroidogenic… read more here.
Keywords: gois; endocrine disruption; sex; sex hormones ... See more keywords
Ultrasound Assisted Synthesis and In Silico Modelling of 1,2,4-Triazole Coupled Acetamide Derivatives of 2-(4-Isobutyl phenyl)propanoic acid as Potential Anticancer Agents
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27227984
Abstract: The development of an economical method for the synthesis of biologically active compounds was the major goal of this research. In the present study, we have reported the ultrasound-radiation-assisted synthesis of a series of novel… read more here.
Keywords: synthesis; propanoic acid; anticancer; assisted synthesis ... See more keywords