Výsledky vyhľadávania - "[CHIM.CHEM] Chemical Sciences/Cheminformatics"

NanoDSF Screening for Anti-tubulin Agents Uncovers New Structure–Activity Insights

Autori: Baksheeva, Viktoriia La Rocca, Romain Allegro, Diane a ďalší

Prispievatelia: Baksheeva, Viktoriia La Rocca, Romain Allegro, Diane a ďalší

Zdroj: Journal of Medicinal Chemistry. 68:17485-17498

Predmety: [SDV] Life Sciences [q-bio], [CHIM.CHEM] Chemical Sciences/Cheminformatics

Popis súboru: application/pdf

Innovative Therapies: A Major Breakthrough in Combating Multi-Drugresistant Bacterial Infections Using Mixture Design and Multi-Objective Optimization with NSGA-II Algorithm

Autori: Adouane, Meriem Kadri, Nabil Benzitoune, Nourelimane a ďalší

Prispievatelia: Adouane, Meriem Kadri, Nabil Benzitoune, Nourelimane a ďalší

Zdroj: Current Topics in Medicinal Chemistry. 25:2114-2135

Predmety: multi-objective optimization, Antibiotic resistance, innovative therapies, [CHIM.THER] Chemical Sciences/Medicinal Chemistry, marine metabolites, [CHIM.CHEM] Chemical Sciences/Cheminformatics, [SDV.MP.BAC] Life Sciences [q-bio]/Microbiology and Parasitology/Bacteriology, synergistic interactions

Popis súboru: application/pdf

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39936436

Adsorption of Silver Clusters on Naphthalene: Theoretical Insights into Structural, Energetic, Electronic, and Infrared Properties

Autori: Dahmani, Rahma Alauzet, Camille Di Genova, Gabriella a ďalší

Prispievatelia: Dahmani, Rahma Alauzet, Camille Di Genova, Gabriella a ďalší

Zdroj: The Journal of Physical Chemistry A. 129:3829-3843

Predmety: energetics, silver clusters, infrared, [CHIM] Chemical Sciences, [CHIM.CHEM] Chemical Sciences/Cheminformatics, DFTB, PAH, structures, DFT, ionisation energies

Popis súboru: application/pdf

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/40251129
https://hal.science/hal-05042263v1/document
https://hal.science/hal-05042263v1
https://doi.org/10.1021/acs.jpca.5c00436

Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials

Autori: Bougueroua, Sana Kolganov, Alexander Helain, Chloé a ďalší

Prispievatelia: Bougueroua, Sana Kolganov, Alexander Helain, Chloé a ďalší

Zdroj: Physical Chemistry Chemical Physics. 27:1298-1309

Predmety: [CHIM.CHEM] Chemical Sciences/Cheminformatics, [CHIM.CHEM]Chemical Sciences/Cheminformatics

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39545384
https://hal.science/hal-04829670v1
https://doi.org/10.1039/d4cp02764g

Layered Calcium Borohydride Polymorph via an Enhanced Evolutionary Algorithm

Autori: Baturin, Vladimir Crivello, Jean-Claude

Prispievatelia: Baturin, Vladimir Crivello, Jean-Claude

Zdroj: ACS Applied Energy Materials. 8:2158-2166

Predmety: [CHIM.INOR] Chemical Sciences/Inorganic chemistry, electronic structure calculation, [CHIM.MATE] Chemical Sciences/Material chemistry, evolutionary algorithm, Complex hydrides, [CHIM.CHEM] Chemical Sciences/Cheminformatics, two-dimensional materials, structure prediction, hydrogen storage

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05008488v1
https://doi.org/10.1021/acsaem.4c02669
https://hal.science/hal-05008488v1/document

Synergistic C–H bond activation across molybdenum–iridium multiply bonded complexes: a cascade of transformations

Autori: Dubrawski, Zachary del Rosal, Iker Jeanneau, Erwann a ďalší

Prispievatelia: Dubrawski, Zachary del Rosal, Iker Jeanneau, Erwann a ďalší

Zdroj: Chem Sci
Chemical Science

Predmety: [CHIM.INOR] Chemical Sciences/Inorganic chemistry, Chemistry, [CHIM] Chemical Sciences, [CHIM.CHEM] Chemical Sciences/Cheminformatics, [CHIM.COOR] Chemical Sciences/Coordination chemistry, [CHIM.CRIS] Chemical Sciences/Cristallography

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05173362v1
https://doi.org/10.1039/d5sc03465e
https://hal.science/hal-05173362v1/document

Empowering natural product science with AI: leveraging multimodal data and knowledge graphs

Autori: David Meijer Mehdi A. Beniddir Connor W. Coley a ďalší

Prispievatelia: David Meijer Mehdi A. Beniddir Connor W. Coley a ďalší

Zdroj: Nat Prod Rep

Predmety: [INFO.INFO-AI] Computer Science [cs]/Artificial Intelligence [cs.AI], 0301 basic medicine, Chemistry, Biological Products, 0303 health sciences, 03 medical and health sciences, Artificial Intelligence, [CHIM.CHEM] Chemical Sciences/Cheminformatics, Life Science, Humans

Popis súboru: application/pdf

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39148455
https://hal.science/hal-04700044v1
https://hal.science/hal-04700044v1/document
https://doi.org/10.1039/d4np00008k
https://research.wur.nl/en/publications/empowering-natural-product-science-with-ai-leveraging-multimodal-
https://doi.org/10.1039/d4np00008k

GEODES: Geometric Descriptors for the Assessment of Global and Local Flexibility of Proteins During Molecular Dynamics Simulation

Autori: Pats, Karina Glukhov, Igor Petrosian, Stepan a ďalší

Prispievatelia: Pats, Karina Glukhov, Igor Petrosian, Stepan a ďalší

Zdroj: IEEE Access, Vol 13, Pp 64259-64270 (2025)

Predmety: [SDV.BBM.BS] Life Sciences [q-bio]/Biochemistry, Molecular Biology/Structural Biology [q-bio.BM], local and global stability, structural flexibility, RMSD and RMSF, temporal and spatial dynamics, TK1-9971, transcriptional coactivator, geometrical descriptors, Calcitriol, molecular dynamics trajectory analysis, [CHIM.CHEM] Chemical Sciences/Cheminformatics, GEODES, Electrical engineering. Electronics. Nuclear engineering, vitamin D receptor, [INFO.INFO-BI] Computer Science [cs]/Bioinformatics [q-bio.QM]

Popis súboru: application/pdf

Prístupová URL adresa: https://doaj.org/article/da1a85f42b5b419cafe4bfaa7b26e939
https://inria.hal.science/hal-05063673v1
https://inria.hal.science/hal-05063673v1/document
https://doi.org/10.1109/access.2025.3558781

Deep potential-driven molecular dynamics of CO ice analogs: Investigating desorption following vibrational excitation

Autori: Maxime Infuso Samuel Del Fré Gilberto A. Alou Angulo a ďalší

Prispievatelia: Maxime Infuso Samuel Del Fré Gilberto A. Alou Angulo a ďalší

Zdroj: The Journal of Chemical Physics. 163

Predmety: Chemical Physics (physics.chem-ph), [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Physics - Chemical Physics, [CHIM.CHEM] Chemical Sciences/Cheminformatics, FOS: Physical sciences, [INFO.INFO-LG] Computer Science [cs]/Machine Learning [cs.LG]

Popis súboru: application/pdf

Prístupová URL adresa: http://arxiv.org/abs/2506.10882
https://hal.science/hal-05111723v1
https://doi.org/10.1063/5.0285103
https://hal.science/hal-05111723v1/document

Accelerating Ligand Discovery for Insect Odorant Receptors

Autori: Comte, Arthur Lalis, Maxence Brajon, Ludvine a ďalší

Prispievatelia: Comte, Arthur Lalis, Maxence Brajon, Ludvine a ďalší

Zdroj: Int J Biol Sci

Predmety: Behavioral Assays, Spodoptera littoralis, Spodoptera, [SDV.BBM.BM] Life Sciences [q-bio]/Biochemistry, Molecular Biology/Molecular biology, Receptors, Odorant, Ligands, [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation, Molecular Biology/Molecular biology, Structure-Based Virtual Screening, Molecular Docking Simulation, [SDV.EE] Life Sciences [q-bio]/Ecology, environment, [SDV.BBM.BM]Life Sciences [q-bio]/Biochemistry, [SDV.EE]Life Sciences [q-bio]/Ecology, Odorant Receptors, [CHIM] Chemical Sciences, [CHIM.CHEM] Chemical Sciences/Cheminformatics, [CHIM]Chemical Sciences, Animals, Insect Proteins, [INFO.INFO-MO] Computer Science [cs]/Modeling and Simulation, environment, [CHIM.CHEM]Chemical Sciences/Cheminformatics, Research Paper

Popis súboru: application/pdf

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/40083686
https://hal.science/hal-04974632v1/document
https://doi.org/10.7150/ijbs.105648
https://hal.science/hal-04974632v1

Stereoisomers Are Not Machine Learning’s Best Friends

Autori: Tahıl, Gökhan Delorme, Fabien Le Berre, Daniel a ďalší

Prispievatelia: Tahıl, Gökhan Delorme, Fabien Le Berre, Daniel a ďalší

Zdroj: Journal of Chemical Information and Modeling. 64:5451-5469

Predmety: [INFO.INFO-AI] Computer Science [cs]/Artificial Intelligence [cs.AI], Machine Learning, Cyclodextrins, Cheminformatics, [CHIM] Chemical Sciences, [CHIM.CHEM] Chemical Sciences/Cheminformatics, [CHIM]Chemical Sciences, Stereoisomerism, [CHIM.CHEM]Chemical Sciences/Cheminformatics, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI], Natural Language Processing

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/38949069

Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis

Autori: Sana Bougueroua Ylène Aboulfath Alvaro Cimas a ďalší

Prispievatelia: Sana Bougueroua Ylène Aboulfath Alvaro Cimas a ďalší

Zdroj: Comptes Rendus. Chimie, Vol, Iss, Pp 1-23 (2024)

Predmety: Conformational search, Physical and theoretical chemistry, QD450-801, Reaction network, QD415-436, Molecular dynamics, Biochemistry, Algorithmic graph theory, Identification of conformers, QA1-939, Pathways, [CHIM.CHEM]Chemical Sciences/Cheminformatics, Mathematics

Prístupová URL adresa: https://doaj.org/article/a961302483414df986633f4033f053e6

Contributions to the development of prediction models for the toxicity of ionic liquids

Autori: Abdellatif, Hayet Laidi, Maamar Si Moussa, Chérif a ďalší

Prispievatelia: Abdellatif, Hayet Laidi, Maamar Si Moussa, Chérif a ďalší

Zdroj: Structural Chemistry. 36:865-886

Predmety: Molecular descriptors, [SDV.TOX] Life Sciences [q-bio]/Toxicology, Support vector machine, Quantitative structure-toxicity relationship, Dragonfly algorithm, Gray wolf optimizer, [CHIM.CHEM] Chemical Sciences/Cheminformatics, Moth-flame optimization, [CHIM.ORGA] Chemical Sciences/Organic chemistry, Toxicity prediction, Ionic liquids

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-04836224v1/document
https://doi.org/10.1007/s11224-024-02411-4
https://hal.science/hal-04836224v1

Redox-Detecting Deep Learning for Mechanism Discernment in Cyclic Voltammograms of Multiple Redox Events

Autori: Benjamin B. Hoar Weitong Zhang Yuanzhou Chen a ďalší

Prispievatelia: Benjamin B. Hoar Weitong Zhang Yuanzhou Chen a ďalší

Zdroj: ACS Electrochem

Predmety: [INFO.INFO-LG]Computer Science [cs]/Machine Learning [cs.LG], mechanistic assignment, autonomous laboratory, [CHIM.OTHE]Chemical Sciences/Other, deep-learning, cyclic voltammetry, [CHIM.CHEM]Chemical Sciences/Cheminformatics

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/9zw2v8t7
https://escholarship.org/content/qt9zw2v8t7/qt9zw2v8t7.pdf

Higher education in chemoinformatics: achievements and challenges

Autori: Varnek, Alexandre Marcou, Gilles Horvath, Dragos a ďalší

Prispievatelia: Varnek, Alexandre Marcou, Gilles Horvath, Dragos a ďalší

Zdroj: J Cheminform
Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-4 (2025)

Predmety: Chemistry, [SHS.EDU] Humanities and Social Sciences/Education, Comment, [CHIM.CHEM] Chemical Sciences/Cheminformatics, Chemoinformatics curriculum, Information technology, T58.5-58.64, QD1-999

Popis súboru: application/pdf

Prístupová URL adresa: https://doaj.org/article/ffb2c6a37baf431c820d59fa1d6d8cb0

Computational protein design

Autori: Katherine I. Albanese Sophie Barbe Shunsuke Tagami a ďalší

Prispievatelia: Katherine I. Albanese Sophie Barbe Shunsuke Tagami a ďalší

Zdroj: Albanese, K I, Barbe, S, Tagami, S, Woolfson, D N & Schiex, T 2025, 'Computational protein design', Nature Reviews Methods Primers, vol. 5, no. 1, 13. https://doi.org/10.1038/s43586-025-00383-1

Predmety: [INFO.INFO-AI] Computer Science [cs]/Artificial Intelligence [cs.AI], [INFO.INFO-BT] Computer Science [cs]/Biotechnology, name=Max Planck Bristol, [CHIM.CHEM] Chemical Sciences/Cheminformatics, [INFO.INFO-BT]Computer Science [cs]/Biotechnology, [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM], Computational protein design, name=Bristol BioDesign Institute, [CHIM.CHEM]Chemical Sciences/Cheminformatics, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI], [INFO.INFO-BI] Computer Science [cs]/Bioinformatics [q-bio.QM], name=Organic & Biological

Popis súboru: application/pdf

Prístupová URL adresa: https://research-information.bris.ac.uk/ws/files/449036736/NRMP24_20250314.pdf
https://hdl.handle.net/1983/d8190bb6-f415-4c03-b7bb-131e8f19640e
https://hal.inrae.fr/hal-04855220v1
https://doi.org/10.1038/s43586-025-00383-1

Mechanistic Aspects of Rhodium-Catalyzed Isoprene Hydroformylation: A Computational Study

Autori: Katrin Köhnke Ragnar Bjornsson Walter Leitner a ďalší

Prispievatelia: Katrin Köhnke Ragnar Bjornsson Walter Leitner a ďalší

Zdroj: Organometallics 43(4), 481-494 (2024). doi:10.1021/acs.organomet.3c00414

Predmety: [CHIM.CHEM] Chemical Sciences/Cheminformatics, [CHIM.CATA] Chemical Sciences/Catalysis, [CHIM.CATA]Chemical Sciences/Catalysis, [CHIM.CHEM]Chemical Sciences/Cheminformatics

Prístupová URL adresa: https://hal.science/hal-04480317v1
https://publications.rwth-aachen.de/record/985755

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

Autori: Gayraud, Oscar Courbière, Bastien Guégan, Frédéric a ďalší

Prispievatelia: Gayraud, Oscar Courbière, Bastien Guégan, Frédéric a ďalší

Zdroj: Physical Chemistry Chemical Physics. 26:25780-25787

Predmety: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, conformation, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.ORGA]Chemical Sciences/Organic chemistry, [CHIM.CHEM] Chemical Sciences/Cheminformatics, automated search, [CHIM.ORGA] Chemical Sciences/Organic chemistry, computational chemistry, 01 natural sciences, [CHIM.CHEM]Chemical Sciences/Cheminformatics, 0104 chemical sciences

Popis súboru: application/pdf

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39101325
https://hal.science/hal-04701031v1
https://hal.science/hal-04701031v1/document
https://doi.org/10.1039/d4cp01721h

A novel approach to prepare a composite of hydroxyapatite with cellulose nanocomposites by novel methods including theoretical studies

Autori: Azzaoui, Khalil Aaddouz, Mohamed Jodeh, Shehdeh a ďalší

Prispievatelia: Azzaoui, Khalil Aaddouz, Mohamed Jodeh, Shehdeh a ďalší

Zdroj: Sci Rep
Scientific Reports, Vol 15, Iss 1, Pp 1-21 (2025)

Predmety: [CHIM.POLY] Chemical Sciences/Polymers, [CHIM.MATE] Chemical Sciences/Material chemistry, Molecular dynamic simulation, Science, Composite, DFT, Article, Hydroxyapatite, Biomaterials, ADMET, [CHIM.CHEM] Chemical Sciences/Cheminformatics, Medicine, Cellulose, Monte Carlo (MC)

Popis súboru: application/pdf

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/40148379
https://doaj.org/article/45037d703746430395e5b4476d0565b2
https://hal.science/hal-05135917v1/document
https://hal.science/hal-05135917v1
https://doi.org/10.1038/s41598-025-89890-5
https://hdl.handle.net/20.500.12418/35427

Prediction and characterization of chemically complex σ − phase intermetallics with graph neural network

Autori: Zhang, Wenhao Forti, Mariano Xie, Runan a ďalší

Prispievatelia: Zhang, Wenhao Forti, Mariano Xie, Runan a ďalší

Predmety: σ-phase, [CHIM.INOR] Chemical Sciences/Inorganic chemistry, [INFO.INFO-AI] Computer Science [cs]/Artificial Intelligence [cs.AI], [CHIM.MATE] Chemical Sciences/Material chemistry, Machine learning, Intermetallic, [CHIM.CHEM] Chemical Sciences/Cheminformatics, Thermodynamic modeling

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05262526v1/document
https://hal.science/hal-05262526v1