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Tytuł :
3D genome alterations associated with dysregulated HOXA13 expression in high-risk T-lineage acute lymphoblastic leukemia.
Autorzy :
Yang L; The MOE Key Laboratory of Cell Proliferation and Differentiation, School of Life Sciences, Peking University, Beijing, China.; Peking-Tsinghua Center for Life Sciences, Beijing, China.
Chen F; MOE Key Laboratory of Bioinformatics, Center for Synthetic and Systems Biology, Bioinformatics Division, BNRist, Department of Automation, Tsinghua University, Beijing, China.; Center for Stem Cell Biology and Regenerative Medicine, MOE Key Laboratory of Bioinformatics, Tsinghua University, Beijing, China.; Tsinghua-Peking Center for Life Sciences, Beijing, China.
Zhu H; The MOE Key Laboratory of Cell Proliferation and Differentiation, School of Life Sciences, Peking University, Beijing, China.; Peking-Tsinghua Center for Life Sciences, Beijing, China.; Institute of Biology and Medicine, College of Life and Health Sciences, Wuhan University of Science and Technology, Hubei, China.
Chen Y; MOE Key Laboratory of Bioinformatics, Center for Synthetic and Systems Biology, Bioinformatics Division, BNRist, Department of Automation, Tsinghua University, Beijing, China.; Department of Biochemistry and Molecular Biology, The State Key Laboratory of Medical Molecular Biology, Institute of Basic Medical Sciences, School of Basic Medicine, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, China.
Dong B; The MOE Key Laboratory of Cell Proliferation and Differentiation, School of Life Sciences, Peking University, Beijing, China.; Peking-Tsinghua Center for Life Sciences, Beijing, China.
Shi M; MOE Key Laboratory of Bioinformatics, Center for Synthetic and Systems Biology, Bioinformatics Division, BNRist, Department of Automation, Tsinghua University, Beijing, China.; School of Medicine, Tsinghua University, Beijing, China.
Wang W; The MOE Key Laboratory of Cell Proliferation and Differentiation, School of Life Sciences, Peking University, Beijing, China.; Peking-Tsinghua Center for Life Sciences, Beijing, China.
Jiang Q; Peking University Institute of Hematology, National Clinical Research Center for Hematologic Disease, Beijing, China.
Zhang L; Department of Pediatrics, Peking University People's Hospital, Beijing, China.
Huang X; Peking-Tsinghua Center for Life Sciences, Beijing, China. .; Peking University Institute of Hematology, National Clinical Research Center for Hematologic Disease, Beijing, China. .
Zhang MQ; MOE Key Laboratory of Bioinformatics, Center for Synthetic and Systems Biology, Bioinformatics Division, BNRist, Department of Automation, Tsinghua University, Beijing, China. .; School of Medicine, Tsinghua University, Beijing, China. .; Department of Biological Sciences, Center for Systems Biology, The University of Texas, Richardson, TX, USA. .
Wu H; The MOE Key Laboratory of Cell Proliferation and Differentiation, School of Life Sciences, Peking University, Beijing, China. .; Peking-Tsinghua Center for Life Sciences, Beijing, China. .; Peking University Institute of Hematology, National Clinical Research Center for Hematologic Disease, Beijing, China. .
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Źródło :
Nature communications [Nat Commun] 2021 Jun 17; Vol. 12 (1), pp. 3708. Date of Electronic Publication: 2021 Jun 17.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Conformation*
Translocation, Genetic*
Chromosomes/*metabolism
Homeodomain Proteins/*genetics
Leukemia-Lymphoma, Adult T-Cell/*genetics
Precursor T-Cell Lymphoblastic Leukemia-Lymphoma/*genetics
T-Lymphocytes/*metabolism
Acetylation ; Basic Helix-Loop-Helix Transcription Factors/genetics ; Basic Helix-Loop-Helix Transcription Factors/metabolism ; Cell Line, Tumor ; Cell Lineage ; Child ; Chromatin Immunoprecipitation Sequencing ; Chromosomes/genetics ; Disease Progression ; Enhancer Elements, Genetic ; Gene Expression Profiling ; Gene Expression Regulation, Leukemic/genetics ; Gene Expression Regulation, Leukemic/immunology ; Gene Ontology ; Hematopoiesis/genetics ; Histones/metabolism ; Homeodomain Proteins/metabolism ; Humans ; Immunophenotyping ; Leukemia-Lymphoma, Adult T-Cell/metabolism ; Leukemia-Lymphoma, Adult T-Cell/mortality ; Leukemia-Lymphoma, Adult T-Cell/pathology ; Neoplasm Proteins/genetics ; Neoplasm Proteins/metabolism ; Nuclear Pore Complex Proteins/genetics ; Nuclear Pore Complex Proteins/metabolism ; Precursor T-Cell Lymphoblastic Leukemia-Lymphoma/metabolism ; Precursor T-Cell Lymphoblastic Leukemia-Lymphoma/mortality ; Precursor T-Cell Lymphoblastic Leukemia-Lymphoma/pathology ; Prognosis ; T-Lymphocytes/pathology ; Young Adult
Czasopismo naukowe
Tytuł :
Algebraic graph-assisted bidirectional transformers for molecular property prediction.
Autorzy :
Chen D; School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen, China.; Department of Mathematics, Michigan State University, East Lansing, MI, USA.
Gao K; Department of Mathematics, Michigan State University, East Lansing, MI, USA.
Nguyen DD; Department of Mathematics, University of Kentucky, Lexington, KY, USA.
Chen X; School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen, China.
Jiang Y; School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen, China.
Wei GW; Department of Mathematics, Michigan State University, East Lansing, MI, USA. .; Department of Electrical and Computer Engineering, Michigan State University, East Lansing, MI, USA. .; Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, MI, USA. .
Pan F; School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen, China. .
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Źródło :
Nature communications [Nat Commun] 2021 Jun 10; Vol. 12 (1), pp. 3521. Date of Electronic Publication: 2021 Jun 10.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Machine Learning*
Molecular Conformation*
Neural Networks, Computer*
Drug Discovery/*methods
Algorithms ; Blood-Brain Barrier/drug effects ; Computer Simulation ; Databases, Chemical ; Drug-Related Side Effects and Adverse Reactions ; Hydrophobic and Hydrophilic Interactions ; Pharmaceutical Preparations/chemistry
Czasopismo naukowe
Tytuł :
Bis-Pyrene Photo-Switch Open- and Closed-Form Differently Bind to ds-DNA, ds-RNA and Serum Albumin and Reveal Light-Induced Bioactivity.
Autorzy :
Orehovec I; Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia.
Matković M; Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia.
Pehar I; Division of Molecular Biology, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia.
Majhen D; Division of Molecular Biology, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia.
Piantanida I; Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 May 06; Vol. 22 (9). Date of Electronic Publication: 2021 May 06.
Typ publikacji :
Journal Article
MeSH Terms :
Light*
Molecular Conformation*
DNA/*chemistry
Pyrenes/*chemistry
Serum Albumin, Bovine/*chemistry
A549 Cells ; Animals ; Cattle ; Cell Survival ; Electrons ; Humans ; Nucleic Acid Denaturation/radiation effects ; Photochemical Processes ; RNA/chemistry ; Spectrometry, Fluorescence ; Spectrophotometry, Ultraviolet ; Temperature
Czasopismo naukowe
Tytuł :
Learning the distribution of single-cell chromosome conformations in bacteria reveals emergent order across genomic scales.
Autorzy :
Messelink JJB; Arnold Sommerfeld Center for Theoretical Physics and Center for NanoScience, Department of Physics, Ludwig Maximilian University Munich, Munich, Germany.
van Teeseling MCF; Department of Biology, University of Marburg, Marburg, Germany.; Prokaryotic Cell Biology Group, Department of Microbial Interactions, Institute for Microbiology, Friedrich Schiller University Jena, Jena, Germany.
Janssen J; Arnold Sommerfeld Center for Theoretical Physics and Center for NanoScience, Department of Physics, Ludwig Maximilian University Munich, Munich, Germany.
Thanbichler M; Department of Biology, University of Marburg, Marburg, Germany.; Max Planck Institute for Terrestrial Microbiology, Marburg, Germany.; Center for Synthetic Microbiology (SYNMIKRO), Marburg, Germany.
Broedersz CP; Arnold Sommerfeld Center for Theoretical Physics and Center for NanoScience, Department of Physics, Ludwig Maximilian University Munich, Munich, Germany. .; Department of Physics and Astronomy, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands. .
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Źródło :
Nature communications [Nat Commun] 2021 Mar 30; Vol. 12 (1), pp. 1963. Date of Electronic Publication: 2021 Mar 30.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Models, Molecular*
Molecular Conformation*
Caulobacter crescentus/*genetics
Chromosomes, Bacterial/*genetics
Algorithms ; Binding Sites ; Caulobacter crescentus/cytology ; Caulobacter crescentus/metabolism ; Chromosome Segregation/genetics ; Chromosomes, Bacterial/metabolism ; Gene Expression Regulation, Bacterial ; Genome, Bacterial/genetics ; Genomics/methods ; Models, Genetic
Czasopismo naukowe
Tytuł :
Gold nanoparticles-functionalized three-dimensional flower-like manganese dioxide: A high-sensitivity thermal analysis immunochromatographic sensor.
Autorzy :
Zhang M; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
Bu T; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
Bai F; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
Zhao S; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
Tian Y; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
He K; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
Zhao Y; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
Zheng X; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
Wang L; College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Mar 30; Vol. 341 (Pt 1), pp. 128231. Date of Electronic Publication: 2020 Sep 29.
Typ publikacji :
Journal Article
MeSH Terms :
Limit of Detection*
Molecular Conformation*
Temperature*
Chromatography, Affinity/*instrumentation
Gold/*chemistry
Manganese Compounds/*chemistry
Metal Nanoparticles/*chemistry
Oxides/*chemistry
Colorimetry
Czasopismo naukowe
Tytuł :
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling.
Autorzy :
Boz E; Max Planck Institute for Dynamics of Complex Technical Systems, Molecular Simulations and Design Group, 39106 Magdeburg, Germany.
Stein M; Max Planck Institute for Dynamics of Complex Technical Systems, Molecular Simulations and Design Group, 39106 Magdeburg, Germany.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 17; Vol. 22 (6). Date of Electronic Publication: 2021 Mar 17.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Quantum Theory*
Bridged-Ring Compounds/*chemistry
Imidazoles/*chemistry
Ligands ; Pharmaceutical Preparations/chemistry ; Protons ; Thermodynamics
Czasopismo naukowe
Tytuł :
3D Metal-Organic Frameworks Based on Co(II) and Bithiophendicarboxylate: Synthesis, Crystal Structures, Gas Adsorption, and Magnetic Properties.
Autorzy :
Dubskikh VA; Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia.
Lysova AA; Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia.
Samsonenko DG; Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia.
Lavrov AN; Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia.
Kovalenko KA; Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia.
Dybtsev DN; Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia.
Fedin VP; Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russia.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 26; Vol. 26 (5). Date of Electronic Publication: 2021 Feb 26.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Cobalt/*chemistry
Metal-Organic Frameworks/*ultrastructure
Organometallic Compounds/*chemistry
Adsorption/drug effects ; Crystallography, X-Ray ; Ligands ; Magnetic Phenomena ; Metal-Organic Frameworks/chemistry ; Porosity ; Surface Properties
Czasopismo naukowe
Tytuł :
Direct supercritical angle localization microscopy for nanometer 3D superresolution.
Autorzy :
Dasgupta A; Cell Biology and Biophysics, European Molecular Biology Laboratory, Heidelberg, Germany.; Institute of Applied Optics and Biophysics, Friedrich-Schiller-University, Jena, Germany.; Leibniz Institute of Photonic Technology, Jena, Germany.
Deschamps J; Cell Biology and Biophysics, European Molecular Biology Laboratory, Heidelberg, Germany.
Matti U; Cell Biology and Biophysics, European Molecular Biology Laboratory, Heidelberg, Germany.
Hübner U; Leibniz Institute of Photonic Technology, Jena, Germany.
Becker J; Leibniz Institute of Photonic Technology, Jena, Germany.
Strauss S; Faculty of Physics and Center for Nanoscience, Ludwig Maximilian University, Munich, Germany.; Max Planck Institute of Biochemistry, Martinsried, Germany.
Jungmann R; Faculty of Physics and Center for Nanoscience, Ludwig Maximilian University, Munich, Germany.; Max Planck Institute of Biochemistry, Martinsried, Germany.
Heintzmann R; Leibniz Institute of Photonic Technology, Jena, Germany.; Institute of Physical Chemistry, Friedrich-Schiller-University, Jena, Germany.; Abbe Center of Photonics, Friedrich-Schiller-University, Jena, Germany.
Ries J; Cell Biology and Biophysics, European Molecular Biology Laboratory, Heidelberg, Germany. .
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Źródło :
Nature communications [Nat Commun] 2021 Feb 19; Vol. 12 (1), pp. 1180. Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Conformation*
Microscopy, Fluorescence/*instrumentation
Microscopy, Fluorescence/*methods
Single Molecule Imaging/*instrumentation
Single Molecule Imaging/*methods
Clathrin-Coated Vesicles/ultrastructure ; DNA/ultrastructure ; Fluorescence ; Fluorescent Dyes/chemistry ; Microtubules/ultrastructure ; Models, Biological
Czasopismo naukowe
Tytuł :
Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol.
Autorzy :
Ocola EJ; Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, USA.; Institute for Quantum Science and Engineering, Texas A&M University, College Station, TX 77843-4242, USA.
Laane J; Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, USA.; Institute for Quantum Science and Engineering, Texas A&M University, College Station, TX 77843-4242, USA.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 19; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Spectrum Analysis*
Cyclopentanes/*chemistry
Hydrogen Bonding ; Models, Molecular ; Spectrophotometry, Infrared ; Thermodynamics ; Vibration
Czasopismo naukowe
Tytuł :
Study of Endogen Substrates, Drug Substrates and Inhibitors Binding Conformations on MRP4 and Its Variants by Molecular Docking and Molecular Dynamics.
Autorzy :
Becerra E; Posgrado en Ciencias Químico Biológicas, Facultad de Química, Universidad Autónoma de Querétaro, Cerro de las Campanas S/N, Querétaro 76010, Mexico.; Centro Universitario, Unidad de Investigación Genética, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
Aguilera-Durán G; Posgrado en Ciencias Químico Biológicas, Facultad de Química, Universidad Autónoma de Querétaro, Cerro de las Campanas S/N, Querétaro 76010, Mexico.; Centro Universitario, Laboratorio de Diseño Asistido por Computadora y Síntesis de Fármacos, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
Berumen L; Centro Universitario, Unidad de Investigación Genética, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
Romo-Mancillas A; Centro Universitario, Laboratorio de Diseño Asistido por Computadora y Síntesis de Fármacos, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
García-Alcocer G; Centro Universitario, Unidad de Investigación Genética, Facultad de Química, Universidad Autónoma de Querétaro, Querétaro 76010, Mexico.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 17; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 17.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Multidrug Resistance-Associated Proteins/*antagonists & inhibitors
Multidrug Resistance-Associated Proteins/*chemistry
Mutant Proteins/*chemistry
Adenosine Triphosphate/chemistry ; Adenosine Triphosphate/metabolism ; Benzothiazoles/chemistry ; Benzothiazoles/metabolism ; Binding Sites ; Cyclic AMP/chemistry ; Cyclic AMP/metabolism ; Folic Acid/chemistry ; Folic Acid/metabolism ; Ligands ; Protein Domains ; Structural Homology, Protein ; Thermodynamics ; Triazoles/chemistry ; Triazoles/metabolism
Czasopismo naukowe
Tytuł :
A pH-Induced Reversible Conformational Switch Able to Control the Photocurrent Efficiency in a Peptide Supramolecular System.
Autorzy :
Kubitzky S; Faculty of Engineering and Natural Sciences, Technische Hochschule Wildau, Wildau, 15745, Germany.
Venanzi M; Department of Chemical Science and Technologies, University of Rome Tor Vergata, 00133, Rome, Italy.
Biondi B; Institute of Biomolecular Chemistry, Padova Unit, CNR, Department of Chemistry, University of Padova, 35131, Padova, Italy.
Lettieri R; Department of Chemical Science and Technologies, University of Rome Tor Vergata, 00133, Rome, Italy.
De Zotti M; Institute of Biomolecular Chemistry, Padova Unit, CNR, Department of Chemistry, University of Padova, 35131, Padova, Italy.
Gatto E; Department of Chemical Science and Technologies, University of Rome Tor Vergata, 00133, Rome, Italy.
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Źródło :
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2021 Feb 05; Vol. 27 (8), pp. 2810-2817. Date of Electronic Publication: 2021 Jan 08.
Typ publikacji :
Journal Article
MeSH Terms :
Hydrogen-Ion Concentration*
Molecular Conformation*
Peptides/*chemistry
Gold/chemistry ; Protein Conformation
Czasopismo naukowe
Tytuł :
The Singular Molecular Conformation of Humic Acids in Solution Influences Their Ability to Enhance Root Hydraulic Conductivity and Plant Growth.
Autorzy :
Olaetxea M; Department of Environmental Biology, BIOMA Institut, Sciences School, University of Navarra, 31007 Pamplona, Spain.
Mora V; Plant Physiology and Plant-Microorganism Interaction Laboratory, Universidad Nacional de Río Cuarto, Córdoba 5800, Argentina.
Baigorri R; Department of Environmental Biology, BIOMA Institut, Sciences School, University of Navarra, 31007 Pamplona, Spain.
Zamarreño AM; Department of Environmental Biology, BIOMA Institut, Sciences School, University of Navarra, 31007 Pamplona, Spain.
García-Mina JM; Department of Environmental Biology, BIOMA Institut, Sciences School, University of Navarra, 31007 Pamplona, Spain.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Dec 22; Vol. 26 (1). Date of Electronic Publication: 2020 Dec 22.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Plant Development*
Acids/*chemistry
Humic Substances/*analysis
Phenylpropionates/*chemistry
Plant Roots/*chemistry
Plant Roots/*drug effects
Plant Roots/growth & development ; Solutions
Czasopismo naukowe
Tytuł :
Solution Structure, Dynamics, and New Antifungal Aspects of the Cysteine-Rich Miniprotein PAFC.
Autorzy :
Czajlik A; Department of Organic Chemistry, Faculty of Science and Technology, University of Debrecen, H-4032 Debrecen, Hungary.
Holzknecht J; Institute of Molecular Biology, Biocenter, Medical University of Innsbruck, A-6020 Innsbruck, Austria.
Galgóczy L; Institute of Plant Biology, Biological Research Centre, Eötvös Loránd Research Network, H-6726 Szeged, Hungary.; Department of Biotechnology, Faculty of Science and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Tóth L; Institute of Plant Biology, Biological Research Centre, Eötvös Loránd Research Network, H-6726 Szeged, Hungary.; Department of Biotechnology, Faculty of Science and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Poór P; Department of Plant Biology, Faculty of Sciences and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Ördög A; Department of Plant Biology, Faculty of Sciences and Informatics, University of Szeged, H-6726 Szeged, Hungary.
Váradi G; Department of Medical Chemistry, Faculty of Medicine, University of Szeged, H-6720 Szeged, Hungary.
Kühbacher A; Institute of Molecular Biology, Biocenter, Medical University of Innsbruck, A-6020 Innsbruck, Austria.
Borics A; Institute of Biochemistry, Biological Research Centre, Eötvös Loránd Research Network, H-6726 Szeged, Hungary.
Tóth GK; Department of Medical Chemistry, Faculty of Medicine, University of Szeged, H-6720 Szeged, Hungary.; MTA-SZTE Biomimetic Systems Research Group, University of Szeged, Dóm tér 8, H-6720 Szeged, Hungary.
Marx F; Institute of Molecular Biology, Biocenter, Medical University of Innsbruck, A-6020 Innsbruck, Austria.
Batta G; Department of Organic Chemistry, Faculty of Science and Technology, University of Debrecen, H-4032 Debrecen, Hungary.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Jan 25; Vol. 22 (3). Date of Electronic Publication: 2021 Jan 25.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Conformation*
Molecular Dynamics Simulation*
Molecular Structure*
Antifungal Agents/*chemistry
Antifungal Agents/*pharmacology
Fungal Proteins/*chemistry
Fungal Proteins/*pharmacology
Amino Acid Motifs ; Amino Acid Sequence ; Microbial Sensitivity Tests ; Penicillium ; Penicillium chrysogenum ; Plant Diseases/microbiology ; Plant Diseases/prevention & control ; Protein Structure, Secondary ; Thermodynamics
SCR Organism :
Penicillium brevicompactum
Czasopismo naukowe
Tytuł :
Interaction-induced structural transformation of lysozyme and kappa-carrageenan in binary complexes.
Autorzy :
Makshakova ON; Kazan Institute of Biochemistry and Biophysics, FRC Kazan Scientific Center of RAS, 2/31 Lobachevsky Str., 420111, Kazan, Russia; Sirius University of Science and Technology, 1 Olympic Ave, 354340, Sochi, Russia. Electronic address: .
Bogdanova LR; Kazan Institute of Biochemistry and Biophysics, FRC Kazan Scientific Center of RAS, 2/31 Lobachevsky Str., 420111, Kazan, Russia; Sirius University of Science and Technology, 1 Olympic Ave, 354340, Sochi, Russia.
Faizullin DA; Kazan Institute of Biochemistry and Biophysics, FRC Kazan Scientific Center of RAS, 2/31 Lobachevsky Str., 420111, Kazan, Russia.
Ermakova EA; Kazan Institute of Biochemistry and Biophysics, FRC Kazan Scientific Center of RAS, 2/31 Lobachevsky Str., 420111, Kazan, Russia; Sirius University of Science and Technology, 1 Olympic Ave, 354340, Sochi, Russia.
Zuev YF; Kazan Institute of Biochemistry and Biophysics, FRC Kazan Scientific Center of RAS, 2/31 Lobachevsky Str., 420111, Kazan, Russia.
Sedov IA; Chemical Institute, Kazan Federal University, 18 Kremlevskaya Str., 420111, Kazan, Russia; Sirius University of Science and Technology, 1 Olympic Ave, 354340, Sochi, Russia.
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Źródło :
Carbohydrate polymers [Carbohydr Polym] 2021 Jan 15; Vol. 252, pp. 117181. Date of Electronic Publication: 2020 Oct 05.
Typ publikacji :
Journal Article
MeSH Terms :
Models, Molecular*
Molecular Conformation*
Carrageenan/*chemistry
Muramidase/*chemistry
Protein Binding ; Protein Domains ; Thermodynamics
Czasopismo naukowe
Tytuł :
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach.
Autorzy :
Muhammad S; Department of Physics, College of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia; Research Center for Advanced Material Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia. Electronic address: .
Lai CH; Department of Medical Applied Chemistry, Chung Shan Medical University, 402, Taichung, Taiwan; Department of Medical Education, Chung Shan Medical University Hospital, 402, Taichung, Taiwan.
Al-Sehemi AG; Department of Chemistry, College of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.
Alshahrani T; Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia; PV Lab, Massachusetts Institute of Technology, Cambridge, MA, United States.
Iqbal J; Department of Chemistry, University of Agriculture Faisalabad, 38000, Faisalabad, Pakistan.
Ayub K; Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad, 22060, Pakistan.
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Jan; Vol. 102, pp. 107766. Date of Electronic Publication: 2020 Oct 03.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Conformation*
Density Functional Theory
Czasopismo naukowe
Tytuł :
Reverse graph self-attention for target-directed atomic importance estimation.
Autorzy :
Na GS; Korea Research Institute of Chemical Technology (KRICT), 141 Gajeong-ro, Yuseong-gu, Deajeon, Republic of Korea. Electronic address: .
Kim HW; Korea Research Institute of Chemical Technology (KRICT), 141 Gajeong-ro, Yuseong-gu, Deajeon, Republic of Korea. Electronic address: .
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Źródło :
Neural networks : the official journal of the International Neural Network Society [Neural Netw] 2021 Jan; Vol. 133, pp. 1-10. Date of Electronic Publication: 2020 Oct 08.
Typ publikacji :
Journal Article
MeSH Terms :
Machine Learning*
Molecular Conformation*
Neural Networks, Computer*
Nuclear Energy*
Attention ; Electronics ; Humans
Czasopismo naukowe
Tytuł :
Fluorescence-Based TNFR1 Biosensor for Monitoring Receptor Structural and Conformational Dynamics and Discovery of Small Molecule Modulators.
Autorzy :
Lo CH; Department of Biomedical Engineering, University of Minnesota, Minneapolis, MN, USA.
Schaaf TM; Department of Biochemistry, Molecular Biology and Biophysics, University of Minnesota, Minneapolis, MN, USA.
Thomas DD; Department of Biochemistry, Molecular Biology and Biophysics, University of Minnesota, Minneapolis, MN, USA.; Photonic Pharma LLC, Minneapolis, MN, USA.
Sachs JN; Department of Biomedical Engineering, University of Minnesota, Minneapolis, MN, USA. .
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Źródło :
Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2021; Vol. 2248, pp. 121-137.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms :
Biosensing Techniques*
Molecular Conformation*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Receptors, Tumor Necrosis Factor, Type I/*chemistry
Cell Line ; Computational Biology/methods ; Drug Discovery/methods ; Fluorescence Resonance Energy Transfer ; Fluorescent Antibody Technique ; Gene Expression ; Genes, Reporter ; High-Throughput Nucleotide Sequencing ; Humans ; Ligands ; Microscopy, Fluorescence ; Protein Binding ; Receptors, Tumor Necrosis Factor, Type I/genetics ; Receptors, Tumor Necrosis Factor, Type I/metabolism ; Small Molecule Libraries ; Software ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Molecular Recognition of the HPLC Whelk-O1 Selector towards the Conformational Enantiomers of Nevirapine and Oxcarbazepine.
Autorzy :
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; Department of Chemistry and Technology of Drugs, 'Department of Excellence 2018-2022', Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy.
Mazzanti A; Dipartimento di Chimica Industriale 'Toso Montanari', Università di Bologna, V. Risorgimento 4, 40136 Bologna, Italy.
Iazzetti A; Department of Chemistry and Technology of Drugs, 'Department of Excellence 2018-2022', Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy.
Ciogli A; Department of Chemistry and Technology of Drugs, 'Department of Excellence 2018-2022', Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy.
Villani C; Department of Chemistry and Technology of Drugs, 'Department of Excellence 2018-2022', Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Dec 25; Vol. 22 (1). Date of Electronic Publication: 2020 Dec 25.
Typ publikacji :
Journal Article
MeSH Terms :
Chromatography, High Pressure Liquid*/methods
Models, Molecular*
Molecular Conformation*
Nevirapine/*chemistry
Oxcarbazepine/*chemistry
Magnetic Resonance Spectroscopy ; Molecular Structure ; Stereoisomerism ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Pharmacological Characterization of µ-Opioid Receptor Agonists with Biased G Protein or β-Arrestin Signaling, and Computational Study of Conformational Changes during Receptor Activation.
Autorzy :
Piekielna-Ciesielska J; Department of Biomolecular Chemistry, Medical University of Lodz, Mazowiecka 6/8, 92-215 Lodz, Poland.
Artali R; Scientia Advice, di Roberto Artali, 20832 Desio, Monza and Brianza, Italy.
Azzam AAH; Department of Cardiovascular Sciences, University of Leicester, Anaesthesia, Critical Care and Pain Management, Leicester Royal Infirmary, LE27LX Leicester, UK.; College of Pharmacy, University of Babylon, Babylon 51002, Iraq.
Lambert DG; Department of Cardiovascular Sciences, University of Leicester, Anaesthesia, Critical Care and Pain Management, Leicester Royal Infirmary, LE27LX Leicester, UK.
Kluczyk A; Faculty of Chemistry, University of Wroclaw, F. Joliot-Curie 14, 50-383 Wroclaw, Poland.
Gentilucci L; Department of Chemistry 'G. Ciamician', University of Bologna, Via Selmi 2, 40126 Bologna, Italy.
Janecka A; Department of Biomolecular Chemistry, Medical University of Lodz, Mazowiecka 6/8, 92-215 Lodz, Poland.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Dec 22; Vol. 26 (1). Date of Electronic Publication: 2020 Dec 22.
Typ publikacji :
Journal Article
MeSH Terms :
Models, Molecular*
Molecular Conformation*
GTP-Binding Proteins/*metabolism
Receptors, Opioid, mu/*agonists
Receptors, Opioid, mu/*chemistry
Signal Transduction/*drug effects
beta-Arrestins/*metabolism
Animals ; CHO Cells ; Cricetulus ; Drug Discovery ; Humans ; Ligands ; Magnetic Resonance Spectroscopy ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure
Czasopismo naukowe
Tytuł :
Multiple Stimuli-Responsive Conformational Exchanges of Biphen[3]arene Macrocycle.
Autorzy :
Wang Y; Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
Yang LP; Academy for Advanced Interdisciplinary Studies, Southern University of Science and Technology, Xueyuan Blvd 1088, Shenzhen 518055, China.
Zhao X; Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
Cui L; Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
Li J; Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
Jia X; Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
Fang J; Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
Li C; Center for Supramolecular Chemistry and Catalysis and Department of Chemistry, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.; Key Laboratory of Inorganic-Organic Hybrid Functional Material Chemistry, Ministry of Education, Tianjin Key Laboratory of Structure and Performance for Functional Molecules, College of Chemistry, Tianjin Normal University, Tianjin 300387, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Dec 08; Vol. 25 (24). Date of Electronic Publication: 2020 Dec 08.
Typ publikacji :
Journal Article
MeSH Terms :
Models, Molecular*
Molecular Conformation*
Macrocyclic Compounds/*chemistry
Hydrogen-Ion Concentration ; Magnetic Resonance Spectroscopy ; Molecular Structure ; Solvents ; Temperature
Czasopismo naukowe

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