Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Informatics"
DOI: 10.1002/minf.201600082
Abstract: Thousands of (Quantitative) Structure‐Activity Relationships (Q)SAR models have been described in peer‐reviewed publications; however, this way of sharing seldom makes models available for the use by the research community outside of the developer's laboratory. Conversely,… read more here.
Keywords: integrated modeling; modeling environments; environments model; sar ... See more keywords
Integrated modeling and electrochemical study of Myrobalan extract for mild steel corrosion retardation in acidizing media
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.112046
Abstract: Abstract In the present study, the corrosion inhibitory impact of Myrobalan aqueous extract was investigated via several experimental (electrochemical and surface) and computer modeling (Monte Carlo (MC), molecular dynamics (MD) and density functional theory (DFT))… read more here.
Keywords: integrated modeling; myrobalan extract; study; corrosion ... See more keywords
Time-dependent full-radius integrated modeling of the DTT tokamak main plasma scenarios
Sign Up to like & getrecommendations! Published in 2024 at "Nuclear Fusion"
DOI: 10.1088/1741-4326/ad8edb
Abstract: We use an integrated modeling workflow with the transport code ASTRA coupled with the quasi-linear transport model TGLF-SAT2, the neoclassical model NCLASS, the FACIT model for the neoclassical impurity transport and the IMEP routines for… read more here.
Keywords: dtt tokamak; integrated modeling; tokamak main; plasma ... See more keywords
Integrated modeling of protein and RNA
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DOI: 10.1093/bib/bbae139
Abstract: Haoquan Liu is a PhD student in the College of Physical Science and Technology at Central China Normal University. His research is centered around network science and deep learning, particularly in the field of biomolecule… read more here.
Keywords: integrated modeling; protein rna; modeling protein;
Integrated modeling and analysis of intracellular and intercellular mechanisms in shaping the interferon response to viral infection
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DOI: 10.1371/journal.pone.0186105
Abstract: The interferons (IFNs) responses to viral infection are heterogeneous, while the underlying mechanisms for variability among cells are still not clear. In this study, we developed a hybrid model to systematically identify the sources of… read more here.
Keywords: modeling analysis; integrated modeling; intercellular mechanisms; viral infection ... See more keywords
A decision support system for indirect potable reuse based on integrated modeling and futurecasting
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Water Reuse and Desalination"
DOI: 10.2166/wrd.2019.071
Abstract: Optimal operation of water reclamation facilities (WRFs) is critical for an indirect potable reuse (IPR) system, especially when the reclaimed water constitutes a major portion of the safe yield, as in the case of the… read more here.
Keywords: potable reuse; system; water; integrated modeling ... See more keywords
Integrated Modeling of Composition-Resolved Source Apportionment and Dynamic Projection for Ozone Pollution in Datong
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DOI: 10.3390/toxics13080666
Abstract: Growing ozone (O3) pollution in industrial cities urgently requires in-depth mechanistic research. This study utilized multi-year observational data from Datong City, China, from 2020 to 2024, integrating time trend diagnostics, correlation dynamics analysis, Environmental Protection… read more here.
Keywords: projection; ozone pollution; modeling composition; integrated modeling ... See more keywords