Computational Design and Glycoengineering of Interferon-Lambda for Nasal Prophylaxis Against Respiratory Viruses.
Sign Up to like & getrecommendations! Published in 2025 at "Advanced science"
DOI: 10.1002/advs.202506764
Abstract: Interferon-λ (IFN-λ), a type III interferon that selectively targets epithelial cells, holds strong potential as an intranasal antiviral due to its ability to suppress respiratory virus replication without inducing systemic inflammation. However, clinical translation of… read more here.
Keywords: design glycoengineering; nasal; computational design; interferon ... See more keywords
A COMPUTATIONAL DESIGN OF COVALENTLY BONDED MIXED STACKING COCRYSTALS.
Sign Up to like & getrecommendations! Published in 2025 at "ChemPlusChem"
DOI: 10.1002/cplu.202500028
Abstract: In this study, a computational design of a new type of donor-acceptor mixed stacking cocrystals is introduced. Our approach involves functionalizing trisilasumanene frameworks with electron-donating groups (-CH3, -OH, -NH2) and electron-withdrawing groups (-F, -CN), and… read more here.
Keywords: mixed stacking; computational design; bonded mixed; stacking cocrystals ... See more keywords
Computational Design of Phosphotriesterase Improves V‐Agent Degradation Efficiency
Sign Up to like & getrecommendations! Published in 2024 at "ChemistryOpen"
DOI: 10.1002/open.202300263
Abstract: Abstract Organophosphates (OPs) are a class of neurotoxic acetylcholinesterase inhibitors including widely used pesticides as well as nerve agents such as VX and VR. Current treatment of these toxins relies on reactivating acetylcholinesterase, which remains… read more here.
Keywords: phosphotriesterase improves; efficiency; design phosphotriesterase; computational design ... See more keywords
Computational Design of Multiplex Oligonucleotide-Based Assays.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-0822-7_2
Abstract: The success of any oligonucleotide-based experiment strongly depends on the accurate design of the components. Oli2go is a user-friendly web tool that provides efficient multiplex oligonucleotide design including specificity and primer dimer checks. Its fully… read more here.
Keywords: computational design; design multiplex; multiplex oligonucleotide; based assays ... See more keywords
Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells
Sign Up to like & getrecommendations! Published in 2020 at "Research on Chemical Intermediates"
DOI: 10.1007/s11164-020-04150-7
Abstract: A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a donor–π–acceptor structure (D–π–(D–A–)–A) using DFT/DFT (TD-DFT)/6-31G( d , p ) having a difference of π spacer… read more here.
Keywords: computational design; organic dyes; dyes based; design new ... See more keywords
Computational Design of Alternative Binders for Sintering of Tungsten Carbide (WC) Hard Metals
Sign Up to like & getrecommendations! Published in 2025 at "Integrating Materials and Manufacturing Innovation"
DOI: 10.1007/s40192-025-00396-4
Abstract: There has been a long-standing effort to find alternative binders for tungsten carbide (WC) hardmetals that mitigate the safety and ethical issues related to the use of cobalt. The process of identifying new binders is… read more here.
Keywords: methodology; alternative binders; computational design; binders sintering ... See more keywords
Computational Re-design of Synthetic Genetic Oscillators for Independent Amplitude and Frequency Modulation.
Sign Up to like & getrecommendations! Published in 2018 at "Cell systems"
DOI: 10.1016/j.cels.2018.03.013
Abstract: To perform well in biotechnology applications, synthetic genetic oscillators must be engineered to allow independent modulation of amplitude and period. This need is currently unmet. Here, we demonstrate computationally how two classic genetic oscillators, the… read more here.
Keywords: computational design; modulation; genetic oscillators; design synthetic ... See more keywords
Computational design of innovative mechanical metafilters via adaptive surrogate-based optimization
Sign Up to like & getrecommendations! Published in 2021 at "Computer Methods in Applied Mechanics and Engineering"
DOI: 10.1016/j.cma.2020.113623
Abstract: Abstract Architected materials and metamaterials are a challenging frontier for the development of optimal design strategies targeted at the active and passive control of elastic wave propagation. Within this research field, the microstructural optimization of… read more here.
Keywords: computational design; innovative mechanical; mechanical metafilters; optimization ... See more keywords
Computational design of catalysts for bio-waste upgrading
Sign Up to like & getrecommendations! Published in 2019 at "Current opinion in chemical engineering"
DOI: 10.1016/j.coche.2019.08.002
Abstract: Catalytic upgrading of biowaste to chemicals and fuels is a key step towards circular economy. Computational investigations of catalytic upgrading of biowaste have made valuable contributions towards catalysts design. Recent applications of 1) Density Functional… read more here.
Keywords: computational design; waste upgrading; catalysts bio; design catalysts ... See more keywords
Computational design of microstructures of textured ferroelectric ceramics by phase field simulation
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.11.051
Abstract: Abstract Grain-oriented microstructure evolutions of ferroelectric ceramics were analyzed using phase field simulations. In templated grain growth, the coarsening behavior of the template particle was investigated in detail. Although a large grain boundary energy was… read more here.
Keywords: grain; phase field; computational design; ferroelectric ceramics ... See more keywords
Computational design of quadrupolar donor-acceptor-donor molecules with near-infrared light-harvesting capabilities
Sign Up to like & getrecommendations! Published in 2018 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2017.12.003
Abstract: Abstract The electronic and optical properties of a large series of symmetrical D–π–A–π–D chromophores are investigated. Vertical transition energies and related wavelengths, as well as absorption strengths, are computed by means of density functional theory… read more here.
Keywords: computational design; near infrared; design quadrupolar; donor ... See more keywords