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Physico-Chemical Properties of Task-Specific Ionic Liquids [chapter]

Lus C., Gonalo V.S.M., Joo Aires-de-Sousa, Ignacio Lopez, Raquel Frade, Carlos A.M.
2011 Ionic Liquids: Theory, Properties, New Approaches  
In other words the goal of a QSPR is to find a function that predicts any molecular property/activity, using information solely derived from the chemical structure.  ...  analyses for the single NTf 2 anions were carried out on the basis of Hartree-Fock (HF) theory, as well as density functional theory.  ...  How to reference In order to correctly reference this scholarly work, feel free to copy and paste the following:  ... 
doi:10.5772/15560 fatcat:hmcl3f3knbdsthl5z76yqb7pty

Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors

Ahmad Nazib Alias, Zubainun Mohamed Zabidi, Nurul Aimi Zakaria, Zaidatul Salwa Mahmud, Rosliza Ali
2021 Open Journal of Applied Sciences  
the prediction of toxicity [9] .  ...  A 3-Dimension-Quantitative Structure-Activity Relationship (3D-QSAR 1 ) approach is applied for the prediction of accurate chemical products made from biological activity and toxicity.  ...  Stewart from MOPAC Inc. for his permission to use the MOPAC software, and UiTM's Department of Infostructure for the SPSS and MiniTab software usage permission.  ... 
doi:10.4236/ojapps.2021.118070 fatcat:wuql3ezfnra7tjwwas2ovrpzby

Topological quantum similarity measures: applications in QSAR

Ana Gallegos Saliner, Xavier Gironés
2005 Journal of Molecular Structure THEOCHEM  
Afterwards, the molecular descriptors, which include the structural information necessary to properly describe the system, are employed to derive numerical correlation with toxicities.  ...  Finally, some application examples are presented, including polycyclic aromatic hydrocarbons and aquatic toxicants, demonstrating the applicability of the exposed methodology. q Journal of Molecular Structure  ...  Also A.G. benefited from a grant from Ministerio de Ciencia y Tecnologia.  ... 
doi:10.1016/j.theochem.2004.11.062 fatcat:ontguwkqsrhg7llcwjuqb5dc7m

Molecular descriptors as proxies for the modeling of the materials and their environmental impact

Ivan Juranic
2016 Zaštita Materijala  
Advances in the fields of computational chemistry and molecular toxicology in recent decades allow the development of predictive models that inform the design of molecules with reduced potential to be  ...  There is an urgent need to develop accurate and economical screening tools that predict potential toxicity and environmental burden of various chemicals.  ...  Acknowledgment Author acknowledges the support of Serbian Ministry of Education, Science, and Technological Development (Grant № 172035).  ... 
doi:10.5937/zasmat1603359j fatcat:7abvmdt7z5frtkbad4bin4cv6e

Predictive toxicology using QSAR : A perspective

Supratik Kar, Kunal Roy
2010 Zenodo  
assessments of chemicals and drug-induced toxicities and in safety evaluations.  ...  27 August 2010, accepted 30 August 2010 The need of in silico techniques In predicting toxicological and hazardous properties of chemicals are taking the central stage of attention day by day among the  ...  Acknowledgement Financial assistance from the Ministry of Human Resource Development, Government of India, New Delhi in the form of a scholarship to SK is thankfully acknowledged.  ... 
doi:10.5281/zenodo.5805066 fatcat:n75jlitmrfem3k53jbvsmjqc6a

Dynamic 3D QSAR techniques: applications in toxicology

Ovanes Mekenyan, Nina Nikolova, Patricia Schmieder
2003 Journal of Molecular Structure THEOCHEM  
In the dynamic approaches for selection of active conformers in correlative QSAR studies, biological activity is modeled as a function of molecular descriptors derived from specifically selected active  ...  in the value of their calculated molecular descriptors.  ...  Approval does not signify that the contents reflect the views of the Agency, nor does mention of trade names or commercial products constitute endorsement or recommendation for use.  ... 
doi:10.1016/s0166-1280(02)00625-5 fatcat:yyfbel2zizhwbiroyalmsrfy7a

Tautomeric Equilibrium Modeling: Stability and Reactivity of Benzothiazole and Derivatives

Lucie A. Bédé, Mawa Koné, Guy R. M. Koné, Simplice C. S. Ouattara, Lamoussa Ouattara, El Hadji S. Bamba
2019 International Journal of Chemistry  
In addition, the thermodynamic parameters and the energy barriers predict a possibility of coexistence of tautomers ol and one of OBT derivative.  ...  The calculations were carried out in gaseous and aqueous phase with B3LYP functional associated with bases 6-311G(d) and 6-31+G(d).  ...  The thermodynamic data and the energy barriers calculated predict a possibility of coexistence of the tautomers ol and one of OBT derivative.  ... 
doi:10.5539/ijc.v11n1p84 fatcat:bijba22yijbodj66hroi6pinne

Pyrimidinylsalicylic Based Herbicides: Modeling and Prediction [chapter]

Eduardo J.
2011 Herbicides and Environment  
We have calculated the acid-dissociation constants for 39 PSA derived herbicides by using density functional theory (DFT) methods at B3LYP/6-31G(d,p) level of theory (Delgado, 2009 ).  ...  These coefficients are calculated using density functional theory (DFT) at B3LYP/6-31G(d,p) level of theory using the Poisson-Boltzmann solvation model.  ... 
doi:10.5772/13218 fatcat:js6pglrsebbgbkv3lmj4h3jvsa

Structure-Functional Study of Tyrosine and Methionine Dipeptides: An Approach to Antioxidant Activity Prediction

Anna Torkova, Olga Koroleva, Ekaterina Khrameeva, Tatyana Fedorova, Mikhail Tsentalovich
2015 International Journal of Molecular Sciences  
Molecular geometry and electronic descriptors of redox-active amino acids, as well as tyrosine and methionine-containing dipeptides, were studied by Density Functional Theory method.  ...  The calculated data was used to reveal several descriptors responsible for the antioxidant capacities of the model compounds based on their experimentally obtained antioxidant capacities against ABTS (  ...  Calculation of Molecular and Electron Descriptors by Density Functional Theory Method The calculations were made in Gaussian 3.0 (Gaussian., Inc., Wallingford, CT, USA) [59] at the Density Functional  ... 
doi:10.3390/ijms161025353 pmid:26512651 pmcid:PMC4632805 fatcat:hkk2vaxsbvcb5ftechw55g6hde

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

Leonardo Anchique, Jackson J. Alcázar, Andrea Ramos-Hernandez, Maximiliano Méndez-López, José R. Mora, Norma Rangel, José Luis Paz, Edgar Márquez
2021 Polymers  
The results obtained in this work promote the use of graphene oxides and chitosan as potential adsorbents for the removal of these emerging pollutants from water.  ...  -1, and coronene, GO-2), were studied using the ωB97X-D/6-311G(2d,p) level of theory.  ...  Conflicts of Interest: The authors declare no conflict of interest.  ... 
doi:10.3390/polym13101620 pmid:34067695 pmcid:PMC8156938 fatcat:r5fedo3iunawlkkkkddsznhscq

Using biotic ligand models to predict metal toxicity in mineralized systems

Kathleen S. Smith, Laurie S. Balistrieri, Andrew S. Todd
2015 Applied Geochemistry  
The biotic ligand model (BLM) is a numerical approach that couples chemical speciation calculations with toxicological information to predict the toxicity of aquatic metals.  ...  systems and differences in DOC quality that result in variations in metal-binding affinities, (3) water-quality parameters and resulting metal-toxicity predictions that are temporally and spatially dependent  ...  Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the U.S. Government.  ... 
doi:10.1016/j.apgeochem.2014.07.005 fatcat:lekiq4noxnhyvecs4keaelzt2e

11th German Conference on Chemoinformatics (GCC 2015)

Uli Fechner, Chris de Graaf, Andrew E. Torda, Stefan Güssregen, Andreas Evers, Hans Matter, Gerhard Hessler, Nicola J. Richmond, Peter Schmidtke, Marwin H. S. Segler, Mark P. Waller, Stefanie Pleik (+248 others)
2016 Journal of Cheminformatics  
There are databases of, and computer models to predict, aquatic narcosis and, in some cases, excess aquatic toxicity such as ECOSAR [1] but there remains a need for better sharing of human knowledge  ...  In addition to the knowledge base, a database covering the environmental toxicity of chemicals is being built, emphasising, but not restricted to, aquatic toxicity, with effort concentrated on data from  ...  Then, 3D structures of the remaining hits were generated and 3D descriptors calculated (MOE 2011.10) and treated as previously reported [1] .  ... 
doi:10.1186/s13321-016-0119-5 pmid:29270804 pmcid:PMC4896257 fatcat:akoqbbe6fvc5bgc6qwnxqhiaya

Similarity methods in analog selection, property estimation and clustering of diverse chemicals

2006 ARKIVOC  
Subhash Basak's work in the field of molecular similarity.  ...  In particular, it looks at the development and application of quantitative molecular similarity analysis (QMSA) techniques using physicochemical properties, topological indices, and atom pairs as descriptors  ...  Acknowledgements This is contribution number 325 from the Center for Water and the Environment of the Natural Resources Research Institute.  ... 
doi:10.3998/ark.5550190.0007.906 fatcat:nc42i3aswjgh5mhyqud2xnecnm

Block‐wise exploration of molecular descriptors with Multi‐block Orthogonal Component Analysis (MOCA)

Sebastian Schmidt, Michael Schindler, Lennart Eriksson
2021 Molecular Informatics  
We applied MOCA to two sets of 550 and 300 molecules and up to 9213 molecular descriptors organized in 11 blocks.  ...  Data tables for machine learning and structure-activity relationship modelling (QSAR) are often naturally organized in blocks of data, where multiple molecular representations or sets of descriptors form  ...  Acknowledgements Tomas Skotare and Stefan Rännar for support with the analysis of MOCA components. Floriane Montanari and Robin Winter for discussions on the cddd descriptors.  ... 
doi:10.1002/minf.202100165 pmid:34878230 pmcid:PMC9285065 fatcat:ttgsn7uzefekrlmfbjpqycdbqi

Metal Release Mechanism and Electrochemical Properties of Lix(Ni1/3Mn1/3Co1/3)O2

Blake G. Hudson, Sara E. Mason
2022 Applied Sciences  
In this work, computational studies track changes in metal release trends as a function of Li content in Lix(Ni1/3Mn1/3Co1/3)O2 (NMC).  ...  Computational studies investigating metal release from CMOs show that the thermodynamics depend on the oxidation states of lattice cations, which is expected to vary with the lithium content.  ...  Acknowledgments: This research was supported, in part, through computational resources provided by the High Performance Computing Team at The University of Iowa, Iowa City, Iowa.  ... 
doi:10.3390/app12084065 fatcat:zfrlgbnakvdgtke4hskpydr6ua
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