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Wyszukujesz frazę ""DENSITY functional theory"" wg kryterium: Temat


Tytuł :
Antioxidant studies by hydrodynamic voltammetry and DFT, quantitative analyses by HPLC-DAD of clovamide, a natural phenolic compound found in Theobroma Cacao L. beans.
Autorzy :
Ye N; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Belli S; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Caruso F; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Roy G; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
Rossi M; Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Mar 30; Vol. 341 (Pt 2), pp. 128260. Date of Electronic Publication: 2020 Oct 01.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Antioxidants/*chemistry
Cacao/*chemistry
Chromatography, High Pressure Liquid/*methods
Tyrosine/*analogs & derivatives
Cacao/metabolism ; Electrochemical Techniques ; Hydrodynamics ; Phenols/analysis ; Seeds/chemistry ; Seeds/metabolism ; Spectrometry, Mass, Electrospray Ionization ; Tyrosine/analysis
Czasopismo naukowe
Tytuł :
Density Functional Theory Study of Optical and Electronic Properties of (TiO 2 ) n=5,8,68 Clusters for Application in Solar Cells.
Autorzy :
Elegbeleye IF; Department of Physics, University of Venda, Thohoyandou 0950, South Africa.
Maluta NE; Department of Physics, University of Venda, Thohoyandou 0950, South Africa.; National Institute for Theoretical Physics (NITheP), Gauteng 2000, South Africa.
Maphanga RR; National Institute for Theoretical Physics (NITheP), Gauteng 2000, South Africa.; Next Generation Enterprises and Institutions, Council for Science and Industrial Research, P.O. Box 395, Pretoria 0001, South Africa.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 11; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 11.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Solar Energy*
Nanostructures/*chemistry
Titanium/*chemistry
Adsorption ; Calcium Compounds/chemistry ; Electric Power Supplies ; Electronics ; Electrons ; Optics and Photonics/trends ; Oxides/chemistry ; Sunlight
Czasopismo naukowe
Tytuł :
Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory Calculations.
Autorzy :
Muvva C; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, S-106 91 Stockholm, Sweden.; Inorganic & Physical Chemistry Laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai 600020, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, India.
Murugan NA; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, S-106 91 Stockholm, Sweden.
Subramanian V; Inorganic & Physical Chemistry Laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai 600020, India.; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, India.; Centre for High Computing, CSIR-CLRI, Adyar, Chennai 600020, India.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 23; Vol. 22 (6). Date of Electronic Publication: 2021 Mar 23.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Amyloid/*chemistry
Amyloid beta-Peptides/*chemistry
Amyloid beta-Peptides/*metabolism
Peptide Fragments/*chemistry
tau Proteins/*chemistry
Amino Acid Sequence ; Amyloid/metabolism ; Humans ; Intrinsically Disordered Proteins/chemistry ; Intrinsically Disordered Proteins/metabolism ; Models, Molecular ; Peptide Fragments/metabolism ; Protein Conformation ; Protein Conformation, alpha-Helical ; Structure-Activity Relationship ; tau Proteins/metabolism
Czasopismo naukowe
Tytuł :
2,1,3-Benzothiadiazole Small Donor Molecules: A DFT Study, Synthesis, and Optoelectronic Properties.
Autorzy :
Zając D; Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
Honisz D; Faculty of Chemistry, Silesian University of Technology, Strzody 9, 44-100 Gliwice, Poland.
Łapkowski M; Faculty of Chemistry, Silesian University of Technology, Strzody 9, 44-100 Gliwice, Poland.; Centre of Polymer and Carbon Materials, Polish Academy of Science, 34 Curie Sklodowska Str., 41-819 Zabrze, Poland.
Sołoducho J; Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 24; Vol. 26 (5). Date of Electronic Publication: 2021 Feb 24.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Electrochemical Techniques*
Thiadiazoles/*chemistry
Molecular Structure ; Optical Phenomena ; Thiadiazoles/chemical synthesis
Czasopismo naukowe
Tytuł :
Electronic Properties of Triangle Molybdenum Disulfide (MoS 2 ) Clusters with Different Sizes and Edges.
Autorzy :
Wang S; School of Physics, Harbin Institute of Technology, Harbin 150001, China.; Key Lab of Micro-Optics and Photonic Technology of Heilongjiang Province, Harbin 150001, China.
Han C; School of Mechanical & Power Engineering, Harbin University of Science and Technology, Harbin 150080, China.
Ye L; Key Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, China.
Zhang G; Key Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, China.
Hu Y; Key Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, China.
Li W; School of Physics, Harbin Institute of Technology, Harbin 150001, China.; State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Xi'an 710024, China.
Jiang Y; School of Physics, Harbin Institute of Technology, Harbin 150001, China.; Key Lab of Micro-Optics and Photonic Technology of Heilongjiang Province, Harbin 150001, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 22; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 22.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Disulfides/*chemistry
Molybdenum/*chemistry
Electronics ; Models, Molecular ; Particle Size ; Surface Properties
Czasopismo naukowe
Tytuł :
Theoretical investigation of a novel xylene-based light-driven unidirectional molecular motor.
Autorzy :
Romeo-Gella F; Departamento de Química (Módulo 13, Facultad de Ciencias) and Institute of Advanced Chemical Sciences (IadChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid, Spain.
Corral I; Departamento de Química (Módulo 13, Facultad de Ciencias) and Institute of Advanced Chemical Sciences (IadChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid, Spain.
Faraji S; Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Groningen, The Netherlands.
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Źródło :
The Journal of chemical physics [J Chem Phys] 2021 Feb 14; Vol. 154 (6), pp. 064111.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Light*
Xylenes/*chemistry
Xylenes/*metabolism
Base Pairing ; DNA/chemistry ; DNA/metabolism ; Isomerism ; Models, Molecular
Czasopismo naukowe
Tytuł :
The Azide-Allene Dipolar Cycloaddition: Is DFT Able to Predict Site- and Regio-Selectivity?
Autorzy :
Molteni G; Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.
Ponti A; Istituto di Scienze e Tecnologie Chimiche 'Giulio Natta' (SCITEC), Consiglio Nazionale delle Ricerche, via Golgi 19, 20133 Milano, Italy.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 10; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 10.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Quantum Theory*
Alkadienes/*chemistry
Azides/*chemistry
Cycloaddition Reaction/*methods
Cyclopentanes/*chemistry
Triazoles/*chemistry
Molecular Structure ; Stereoisomerism
Czasopismo naukowe
Tytuł :
N-substituted benzimidazole acrylonitriles as in vitro tubulin polymerization inhibitors: Synthesis, biological activity and computational analysis.
Autorzy :
Perin N; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev Trg 19, HR-10000, Zagreb, Croatia.
Hok L; Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička cesta 54, HR-10000, Zagreb, Croatia.
Beč A; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev Trg 19, HR-10000, Zagreb, Croatia.
Persoons L; KU Leuven Department of Microbiology, Immunology and Transplantation, Laboratory of Virology and Chemotherapy, Rega Institute, Leuven, Belgium.
Vanstreels E; KU Leuven Department of Microbiology, Immunology and Transplantation, Laboratory of Virology and Chemotherapy, Rega Institute, Leuven, Belgium.
Daelemans D; KU Leuven Department of Microbiology, Immunology and Transplantation, Laboratory of Virology and Chemotherapy, Rega Institute, Leuven, Belgium.
Vianello R; Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička cesta 54, HR-10000, Zagreb, Croatia. Electronic address: .
Hranjec M; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Marulićev Trg 19, HR-10000, Zagreb, Croatia. Electronic address: .
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Źródło :
European journal of medicinal chemistry [Eur J Med Chem] 2021 Feb 05; Vol. 211, pp. 113003. Date of Electronic Publication: 2020 Nov 07.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Acrylonitrile/*pharmacology
Antineoplastic Agents/*pharmacology
Benzimidazoles/*pharmacology
Tubulin/*metabolism
Acrylonitrile/chemical synthesis ; Acrylonitrile/chemistry ; Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Benzimidazoles/chemical synthesis ; Benzimidazoles/chemistry ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Molecular Structure ; Polymerization/drug effects ; Structure-Activity Relationship ; Tumor Cells, Cultured
Czasopismo naukowe
Tytuł :
Complexation of Mn(II) by Rigid Pyclen Diacetates: Equilibrium, Kinetic, Relaxometric, Density Functional Theory, and Superoxide Dismutase Activity Studies.
Autorzy :
Garda Z
Molnár E
Hamon N; Université Brest, UMR-CNRS 6521, CEMCA, 6 avenue Victor le Gorgeu, 29238 Brest, France.
Barriada JL; Centro de Investigacións Científicas Avanzadas and Departamento de Química, Universidade da Coruña, Campus da Zapateira, Rúa da Fraga 10, 15008 A Coruña, Spain.
Esteban-Gómez D; Centro de Investigacións Científicas Avanzadas and Departamento de Química, Universidade da Coruña, Campus da Zapateira, Rúa da Fraga 10, 15008 A Coruña, Spain.
Váradi B; Doctoral School of Chemistry, Faculty of Science and Technology, University of Debrecen, Egyetem tér 1, H-4032 Debrecen, Hungary.
Nagy V
Pota K
Kálmán FK
Tóth I
Lihi N
Platas-Iglesias C; Centro de Investigacións Científicas Avanzadas and Departamento de Química, Universidade da Coruña, Campus da Zapateira, Rúa da Fraga 10, 15008 A Coruña, Spain.
Tóth É; Centre de Biophysique Moléculaire, CNRS, rue Charles Sadron, 45071 Orléans, Cedex 2, France.
Tripier R; Université Brest, UMR-CNRS 6521, CEMCA, 6 avenue Victor le Gorgeu, 29238 Brest, France.
Tircsó G
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Źródło :
Inorganic chemistry [Inorg Chem] 2021 Jan 18; Vol. 60 (2), pp. 1133-1148. Date of Electronic Publication: 2020 Dec 30.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Acetates/*chemistry
Azabicyclo Compounds/*chemistry
Coordination Complexes/*chemistry
Manganese/*chemistry
Coordination Complexes/chemical synthesis ; Humans ; Kinetics ; Ligands ; Molecular Structure ; Stereoisomerism ; Superoxide Dismutase/metabolism
Czasopismo naukowe
Tytuł :
Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study.
Autorzy :
Kaspi-Kaneti AW; Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242, USA.
Bhandari S; Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242, USA.
Schubert A; Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242, USA.; Present address: Institute of Physical Chemistry, Friedrich Schiller University Jena, 07743, Jena, Germany.
Huang SD; Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242, USA.
Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242, USA.
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Źródło :
Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2021 Jan 07; Vol. 22 (1), pp. 106-111. Date of Electronic Publication: 2020 Nov 26.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Density Functional Theory*
Drug Design*
Antineoplastic Agents/*chemistry
Coordination Complexes/*chemistry
Prodrugs/*chemistry
Cisplatin/chemistry ; Cyanides/chemistry ; Iron/chemistry ; Ligands ; Molecular Structure ; Platinum/chemistry
Czasopismo naukowe
Tytuł :
DFT Studies of Distinct Anilines with p-Hydroxycinnamic Acids for Antioxidant Profile.
Autorzy :
Kumar CRS; Department of Physics, Institute of Science, GITAM University, Visakhapatnam, India.
Jha A; Department of Chemistry, Institute of Science, GITAM University, Visakhapatnam, India.
Deepthi S; Department of Physics, Lendi Institute of Engg & Technology, Visakhapatnam, India.
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Źródło :
Medicinal chemistry (Shariqah (United Arab Emirates)) [Med Chem] 2021; Vol. 17 (1), pp. 60-70.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Aniline Compounds/*chemistry
Antioxidants/*chemistry
Coumaric Acids/*chemistry
Models, Molecular ; Molecular Conformation ; Spectroscopy, Fourier Transform Infrared ; Spectrum Analysis, Raman
Czasopismo naukowe
Tytuł :
Influence of surfactant and molarity on the properties of bacterial cellulose/polyaniline: Experimental and density functional theory.
Autorzy :
Hosseini H; Biotechnology Group, Chemical Engineering Department, Tarbiat Modares University, P.O. Box 14115-114, Tehran, Iran.
Mousavi SM; Biotechnology Group, Chemical Engineering Department, Tarbiat Modares University, P.O. Box 14115-114, Tehran, Iran. Electronic address: .
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Źródło :
Carbohydrate polymers [Carbohydr Polym] 2020 Dec 15; Vol. 250, pp. 116903. Date of Electronic Publication: 2020 Aug 16.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Electric Conductivity*
Aniline Compounds/*chemistry
Bacteria/*metabolism
Cellulose/*chemistry
Nanocomposites/*chemistry
Surface-Active Agents/*chemistry
Hydrogen Bonding ; Polymerization ; Surface Properties
Czasopismo naukowe
Tytuł :
Using quantum chemistry to estimate chemical shifts in biomolecules.
Autorzy :
Case DA; Dept. of Chemistry & Chemical Biology, Piscataway, NJ 08854, United States. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Dec; Vol. 267, pp. 106476. Date of Electronic Publication: 2020 Sep 16.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Review
MeSH Terms :
Density Functional Theory*
RNA/*chemistry
Ubiquitin/*chemistry
Automation ; Models, Molecular
Czasopismo naukowe
Tytuł :
Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach.
Autorzy :
Perveen M; Department of Chemistry, University of Agriculture, Faisalabad 38040, Pakistan.
Nazir S; Faisalabad Institute of Cardiology, Faisalabad, Pakistan.
Arshad AW; Children Hospital Faisalabad, Pakistan.
Khan MI; National Institute of Food Science &Technology, University of Agriculture, Faisalabad, Pakistan.
Shamim M; Department of Chemistry, University of Agriculture, Faisalabad 38040, Pakistan.
Ayub K; Department of Chemistry, COMSAT University Islamabad, Abbottabad Campus, KPK 22060, Pakistan.
Khan MA; Department of Food Science &Technology, University of Agriculture, Faisalabad, Sub-Campus Burewala, Vehari, Pakistan.
Iqbal J; Department of Chemistry, University of Agriculture, Faisalabad 38040, Pakistan; Punjab Bio-energy Institute, University of Agriculture, Faisalabad 38040, Pakistan. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Dec; Vol. 267, pp. 106461. Date of Electronic Publication: 2020 Aug 27.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Density Functional Theory*
Drug Delivery Systems*
Antineoplastic Agents/*chemistry
Cisplatin/*chemistry
Graphite/*chemistry
Nitrogen Compounds/*chemistry
Drug Carriers/chemistry ; Electron Transport ; Humans
Czasopismo naukowe
Tytuł :
Density Functional Theory-Assisted Electrochemical Assay Manipulated by a Donor-Acceptor Structure toward Pharmaceutical Diagnostic.
Autorzy :
Xu Z; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Liu F; State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P.R. China.
Zhang T; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Gu Y; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Lu N; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Xu H; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Yan X; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Song Y; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Xing Y; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Yu D; Jilin Provincial Academy of Traditional Chinese Medicine, Changchun 130021, P.R. China.
Zhang Z; College of Chemistry, Jilin University, Changchun 130012, P.R. China.
Lu P; State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P.R. China.
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Źródło :
Analytical chemistry [Anal Chem] 2020 Dec 01; Vol. 92 (23), pp. 15297-15305. Date of Electronic Publication: 2020 Nov 13.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Density Functional Theory*
Electrochemistry/*methods
Acetaminophen/analysis ; Acetaminophen/blood ; Acetaminophen/chemistry ; Dopamine/analysis ; Dopamine/blood ; Dopamine/chemistry ; Electrochemistry/instrumentation ; Electrodes ; Humans ; Models, Molecular ; Molecular Conformation ; Oxidation-Reduction ; Polymerization
Czasopismo naukowe
Tytuł :
DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands.
Autorzy :
Mikhailov OV; Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia.
Chachkov DV; Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences-Branch of Federal Scientific Center 'Scientific Research Institute for System Analysis of the RAS', Lobachevskii Street 2/31, 420111 Kazan, Russia.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Nov 29; Vol. 21 (23). Date of Electronic Publication: 2020 Nov 29.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Models, Molecular*
Benzene/*chemistry
Cobalt/*chemistry
Macrocyclic Compounds/*chemistry
Oxygen/*chemistry
Porphyrins/*chemistry
Ligands ; Molecular Conformation ; Thermodynamics
Czasopismo naukowe
Tytuł :
Tropinone-Derived Alkaloids as Potent Anticancer Agents: Synthesis, Tyrosinase Inhibition, Mechanism of Action, DFT Calculation, and Molecular Docking Studies.
Autorzy :
Piechowska K; Department of Chemical Technology and Pharmaceuticals, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland.
Mizerska-Kowalska M; Department of Virology and Immunology, Maria Curie-Sklodowska University, Akademicka 19, 20-033 Lublin, Poland.
Zdzisińska B; Department of Virology and Immunology, Maria Curie-Sklodowska University, Akademicka 19, 20-033 Lublin, Poland.
Cytarska J; Department of Chemical Technology and Pharmaceuticals, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland.
Baranowska-Łączkowska A; Institute of Physics, Kazimierz Wielki University, ul. Powstańców Wielkopolskich 2, 85-090 Bydgoszcz, Poland.
Jaroch K; Department of Pharmacodynamics and Molecular Pharmacology, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland.
Łuczykowski K; Department of Pharmacodynamics and Molecular Pharmacology, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland.
Płaziński W; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Cracow, Poland.
Bojko B; Department of Pharmacodynamics and Molecular Pharmacology, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland.
Kruszewski S; Medical Physics Division, Biophysics Department, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jagiellońska 13, 85-067 Bydgoszcz, Poland.
Misiura K; Department of Chemical Technology and Pharmaceuticals, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland.
Łączkowski KZ; Department of Chemical Technology and Pharmaceuticals, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Nov 28; Vol. 21 (23). Date of Electronic Publication: 2020 Nov 28.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Molecular Docking Simulation*
Antineoplastic Agents/*chemical synthesis
Antineoplastic Agents/*pharmacology
Monophenol Monooxygenase/*antagonists & inhibitors
Tropanes/*chemical synthesis
Tropanes/*pharmacology
Animals ; Apoptosis/drug effects ; Cell Cycle/drug effects ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Cheminformatics ; Humans ; Inhibitory Concentration 50 ; Mice ; Static Electricity ; Thermodynamics
Czasopismo naukowe
Tytuł :
DFT Study of a Missing Piece in Brasilane-Type Structure Biosynthesis: An Unusual Skeletal Rearrangement.
Autorzy :
Sato H; Graduate School of Pharmaceutical Sciences, Chiba University, 1-8-1 Inohana, Chuo-ku, Chiba 260-8675, Japan.; Graduate School of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.; Clustering of Pioneering Research (CPR), RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
Hashishin T; Graduate School of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
Kanazawa J; Graduate School of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
Miyamoto K; Graduate School of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
Uchiyama M; Graduate School of Pharmaceutical Sciences, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.; Clustering of Pioneering Research (CPR), RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.; Research Initiative for Supra-Materials (RISM), Shinshu University, 3-15-1 Tokida, Ueda, Nagano 386-8567, Japan.
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Źródło :
Journal of the American Chemical Society [J Am Chem Soc] 2020 Nov 25; Vol. 142 (47), pp. 19830-19834. Date of Electronic Publication: 2020 Oct 30.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Density Functional Theory*
Sesquiterpenes/*chemistry
Alkyl and Aryl Transferases/metabolism ; Cyclization ; Sesquiterpenes/metabolism ; Stereoisomerism ; Thermodynamics ; Trichoderma/metabolism
Czasopismo naukowe
Tytuł :
Theoretical determination of two-photon absorption in biologically relevant pterin derivatives.
Autorzy :
Malcomson T; Department of Chemistry, Lancaster University, Lancaster, LA1 4YB, UK. .
Paterson MJ; School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK. .
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Źródło :
Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology [Photochem Photobiol Sci] 2020 Nov 11; Vol. 19 (11), pp. 1538-1547.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Photons*
Pterins/*metabolism
Humans ; Molecular Structure ; Pterins/chemistry ; Spectrometry, Fluorescence
Czasopismo naukowe
Tytuł :
Explicit Representation of Cation-π Interactions in Force Fields with 1/ r Nonbonded Terms.
Autorzy :
Turupcu A; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Tirado-Rives J; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Jorgensen WL; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Nov 10; Vol. 16 (11), pp. 7184-7194. Date of Electronic Publication: 2020 Oct 13.
Typ publikacji :
Journal Article
MeSH Terms :
Density Functional Theory*
Models, Molecular*
Furans/chemistry ; Janus Kinase 2/chemistry ; Protein Domains ; Thermodynamics ; Water/chemistry
Czasopismo naukowe

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