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  • 1-10 ل  9,269 نتائج ل ""Models, Molecular""

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Subject : molecular conformation
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Academic Journal

Conformational Space Profiling Enhances Generic Molecular Representation for AI-Powered Ligand-Based Drug Discovery.

  • Authors : Wang L; Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and Technology, Shanghai Tech University, Shanghai, 201210, China.; Wang S

Subjects: Drug Discovery*/Drug Discovery*/Drug Discovery*/methods ; Artificial Intelligence* ; Molecular Conformation*

  • Source: Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2024 Oct; Vol. 11 (40), pp. e2403998. Date of Electronic Publication: 2024 Aug 29.Publisher: WILEY-VCH Country of Publication: Germany NLM ID: 101664569 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2198-3844

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Academic Journal

Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations.

  • Authors : Sobornova VV; G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo 153045, Russia.; Belov KV

Subjects: Anilides*/Anilides*/Anilides*/chemistry ; Tosyl Compounds*/Tosyl Compounds*/Tosyl Compounds*/chemistry ; Solvents*/Solvents*/Solvents*/chemistry

  • Source: International journal of molecular sciences [Int J Mol Sci] 2024 Jul 28; Vol. 25 (15). Date of Electronic Publication: 2024 Jul 28.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Scaffold-Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst-Controlled Assembly of a Pharmaceutically Relevant Atropisomer.

  • Authors : Tampellini N; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, CT 06511, USA.; Mercado BQ

Subjects: Hydrogen Bonding* ; Molecular Conformation*; Catalysis

  • Source: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 May 28; Vol. 30 (30), pp. e202401109. Date of Electronic Publication: 2024 Apr 11.Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 9513783 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3765

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Academic Journal

Computer Modeling Explains the Structural Reasons for the Difference in Reactivity of Amine Transaminases Regarding Prochiral Methylketones.

  • Authors : Teixeira IS; Institute of Chemistry, UNESP-São Paulo State University, Araraquara 14800-060, SP, Brazil.; Farias AB

Subjects: Models, Molecular* ; Molecular Conformation*; Amines/Amines/Amines/*chemistry

  • Source: International journal of molecular sciences [Int J Mol Sci] 2022 Jan 11; Vol. 23 (2). Date of Electronic Publication: 2022 Jan 11.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Vibrational Spectroscopy of Homo- and Heterochiral Amino Acid Dimers: Conformational Landscapes.

  • Authors : Wang H; Department of Chemistry, University of Alberta, Edmonton, Alberta, AB T6G 2G2, Canada.; Heger M

Subjects: Models, Molecular* ; Molecular Conformation* ; Spectrum Analysis*

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Dec 22; Vol. 27 (1). Date of Electronic Publication: 2021 Dec 22.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

Single-cell Hi-C data analysis: safety in numbers.

  • Authors : Galitsyna AA; Skolkovo Institute of Science and Technology, Skolkovo, Russia.; Institute for Information Transmission Problems, RAS, Moscow, Russia.

Subjects: Chromosomes* ; Models, Molecular* ; Molecular Conformation*

  • Source: Briefings in bioinformatics [Brief Bioinform] 2021 Nov 05; Vol. 22 (6).Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN:

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Academic Journal

A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening.

  • Authors : Jiang Z; South China University of Technology, Guangzhou 510006, China.; Xu J

Subjects: Models, Molecular* ; Molecular Conformation* ; Software*

  • Source: Briefings in bioinformatics [Brief Bioinform] 2021 Nov 05; Vol. 22 (6).Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN:

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Academic Journal

Biomolecular simulation based machine learning models accurately predict sites of tolerability to the unnatural amino acid acridonylalanine.

  • Authors : Giannakoulias S; Department of Chemistry, University of Pennsylvania, 231 S. 34th St, Philadelphia, PA, 19104, USA.; Shringari SR

Subjects: Machine Learning* ; Models, Molecular* ; Molecular Conformation*

  • Source: Scientific reports [Sci Rep] 2021 Sep 15; Vol. 11 (1), pp. 18406. Date of Electronic Publication: 2021 Sep 15.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Molecular Recognition of the HPLC Whelk-O1 Selector towards the Conformational Enantiomers of Nevirapine and Oxcarbazepine.

  • Authors : Franzini R; Department of Chemistry and Technology of Drugs, 'Department of Excellence 2018-2022', Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy.; Pierini M

Subjects: Chromatography, High Pressure Liquid*/Chromatography, High Pressure Liquid*/Chromatography, High Pressure Liquid*/methods ; Models, Molecular* ; Molecular Conformation*

  • Source: International journal of molecular sciences [Int J Mol Sci] 2020 Dec 25; Vol. 22 (1). Date of Electronic Publication: 2020 Dec 25.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Pharmacological Characterization of µ-Opioid Receptor Agonists with Biased G Protein or β-Arrestin Signaling, and Computational Study of Conformational Changes during Receptor Activation.

Subjects: Models, Molecular* ; Molecular Conformation*; GTP-Binding Proteins/GTP-Binding Proteins/GTP-Binding Proteins/*metabolism

  • Source: Molecules (Basel, Switzerland) [Molecules] 2020 Dec 22; Vol. 26 (1). Date of Electronic Publication: 2020 Dec 22.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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  • 1-10 ل  9,269 نتائج ل ""Models, Molecular""