Quantitative Prediction of Inorganic Nanomaterial Cellular Toxicity via Machine Learning.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202207106
Abstract: Organic chemistry has seen colossal progress due to machine learning (ML). However, the translation of artificial intelligence (AI) into materials science is challenging, where biological behavior prediction becomes even more complicated. Nanotoxicity is a critical… read more here.
Keywords: quantitative prediction; machine learning; prediction inorganic; prediction ... See more keywords
Discrimination of citrus fruits using FT-IR fingerprinting by quantitative prediction of bioactive compounds
Sign Up to like & getrecommendations! Published in 2017 at "Food Science and Biotechnology"
DOI: 10.1007/s10068-017-0263-3
Abstract: High throughput screening of citrus samples containing elevated concentrations of total carotenoids, flavonoids, and phenolic compounds was accomplished using ultraviolet–visible spectroscopy and Fourier transform infrared (FT-IR) spectroscopy, combined with multivariate analysis. Principal component analysis and… read more here.
Keywords: carotenoids flavonoids; quantitative prediction; spectroscopy; phenolic compounds ... See more keywords
Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence ratio
Sign Up to like & getrecommendations! Published in 2020 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2019.12.019
Abstract: Abstract Several compression-ignition and low-temperature combustion strategies require a fuel where the ignition-delay-time (IDT) is highly sensitive to the fuel-to-air equivalence ratio (ϕ). Quantitative prediction of ϕ-sensitivity (i.e., the change in IDT with respect to… read more here.
Keywords: sensitivity; fuel; quantitative prediction; ignition delay ... See more keywords
Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00268
Abstract: The prediction of transport properties of room-temperature ionic liquids from nonpolarizable force field-based simulations has long been a challenge. The uniform charge scaling method has been widely used to improve the agreement with the experiment… read more here.
Keywords: force; quantitative prediction; force field; refined force ... See more keywords
Toward Quantitative Prediction of the Mechanical Properties of Tandem Modular Elastomeric Protein-Based Hydrogels
Sign Up to like & getrecommendations! Published in 2020 at "Macromolecules"
DOI: 10.1021/acs.macromol.0c00664
Abstract: Elastomeric proteins made of tandemly arranged individually folded globular domains have been used as building blocks to construct protein hydrogels with tailored mechanical properties. However, cl... read more here.
Keywords: protein; properties tandem; quantitative prediction; prediction mechanical ... See more keywords
Quantitative Prediction of Charge Mobilities and Theoretical Insight into the Regulation of Site-Specific Trifluoromethylethynyl Substitution to Electronic and Charge Transport Properties of 9,10-Anthraquinone
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c06591
Abstract: Herein, we systematically studied the electronic and conducting properties of 9,10-anthraquinone (AQ) and its derivatives and discussed the substitute-site effects on their organic field-effect transistor (OFET) properties in detail. Our calculation results show the influence… read more here.
Keywords: charge mobilities; quantitative prediction; charge; prediction charge ... See more keywords
The combination of NIR spectroscopy and HPLC chromatography for differentiating lotus seed cultivars and quantitative prediction of four main constituents in lotus with the aid of chemometrics
Sign Up to like & getrecommendations! Published in 2017 at "Analytical Methods"
DOI: 10.1039/c7ay02021j
Abstract: Lotus has been widely cultivated and consumed in Asia, Oceania and America, and it is not only used as an ornamental plant but also as a dietary staple. In this work, fingerprinting techniques based on… read more here.
Keywords: lotus seed; hplc; seed; quantitative prediction ... See more keywords
Quantitative prediction of ensemble dynamics, shapes and contact propensities of intrinsically disordered proteins
Sign Up to like & getrecommendations! Published in 2022 at "PLoS Computational Biology"
DOI: 10.1101/2022.03.21.485081
Abstract: Intrinsically disordered proteins (IDPs) are highly dynamic systems that play an important role in cell signaling processes and their misfunction often causes human disease. Proper understanding of IDP function not only requires the realistic characterization… read more here.
Keywords: contact propensities; intrinsically disordered; disordered proteins; quantitative prediction ... See more keywords