Results 41 to 50 of about 25,447,146 (290)
Chemical Mechanism Solvers in Air Quality Models
Atmosphere, 2011 The solution of chemical kinetics is one of the most computationally intensivetasks in atmospheric chemical transport simulations. Due to the stiff nature of the system,implicit time stepping algorithms which repeatedly solve linear systems of equations ...
John C. Linford +3 more
doaj +1 more source
The Synthesizability of Molecules Proposed by Generative Models [PDF]
Journal of Chemical Information and Modeling, 2020 The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery.
Wenhao Gao, Connor W. Coley
semanticscholar +1 more source
Parametric Kalman filter for chemical transport models
Tellus: Series A, Dynamic Meteorology and Oceanography, 2016 A computational simplification of the Kalman filter (KF) is introduced – the parametric Kalman filter (PKF). The full covariance matrix dynamics of the KF, which describes the evolution along the analysis and forecast cycle, is replaced by the dynamics ...
Olivier Pannekoucke +4 more
doaj +1 more source
Mapping the evolution of mitochondrial complex I through structural variation
FEBS Letters, EarlyView.Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin +2 more
wiley +1 more source
Ultrasonics Sonochemistry, 2021 Ultrasound, alone or in combination with natural antimicrobials, is a novel food processing technology of interest to replace traditional food decontamination methods, as it is milder than classical sterilisation (heat treatment) and maintains desirable ...
Katherine M. Costello +6 more
doaj +1 more source
FEBS Letters, EarlyView.Enteropathogenic E. coli (EPEC) infects the human intestinal epithelium, resulting in severe illness and diarrhoea. In this study, we compared the infection of cancer‐derived cell lines with human organoid‐derived models of the small intestine. We observed a delayed in attachment, inflammation and cell death on primary cells, indicating that host ...
Mastura Neyazi +5 more
wiley +1 more source
High School Students’ Mental Models on Chemical Equilibrium
Jurnal Pendidikan Sains, 2019 : Chemical equilibrium knowledge has many abstract concepts that often lead to alternative conceptions and misconceptions. One way that can be used to find out students’ conceptions is to identify their mental models.The purpose of this study was to ...
Hilya Ulinnaja +2 more
doaj +1 more source
Leveraging large language models for predictive chemistry
Nature Machine IntelligenceMachine learning has transformed many fields and has recently found applications in chemistry and materials science. The small datasets commonly found in chemistry sparked the development of sophisticated machine learning approaches that incorporate ...
K. Jablonka +3 more
semanticscholar +1 more source
Exploring the GDB-13 chemical space using deep generative models
Journal of Cheminformatics, 2018 Recent applications of recurrent neural networks (RNN) enable training models that sample the chemical space. In this study we train RNN with molecular string representations (SMILES) with a subset of the enumerated database GDB-13 (975 million molecules)
Josep Arús‐Pous +5 more
semanticscholar +1 more source
Biomass burning aerosols in most climate models are too absorbing
Nature Communications, 2021 Uncertainty in the representation of biomass burning (BB) aerosol composition and optical properties in climate models contributes to a range in modeled aerosol effects on incoming solar radiation.
Hunter Brown +20 more
semanticscholar +1 more source