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Tytuł:
Computer Modeling Explains the Structural Reasons for the Difference in Reactivity of Amine Transaminases Regarding Prochiral Methylketones.
Autorzy:
Teixeira IS; Institute of Chemistry, UNESP-São Paulo State University, Araraquara 14800-060, SP, Brazil.
Farias AB; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro 21941-909, RJ, Brazil.
Horta BAC; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro 21941-909, RJ, Brazil.
Milagre HMS; Institute of Chemistry, UNESP-São Paulo State University, Araraquara 14800-060, SP, Brazil.
de Souza ROMA; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro 21941-909, RJ, Brazil.
Bornscheuer UT; Department of Biotechnology & Enzyme Catalysis, Institute of Biochemistry, Greifswald University, 17487 Greifswald, Germany.
Milagre CDF; Institute of Chemistry, UNESP-São Paulo State University, Araraquara 14800-060, SP, Brazil.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jan 11; Vol. 23 (2). Date of Electronic Publication: 2022 Jan 11.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Molecular Conformation*
Amines/*chemistry
Transaminases/*chemistry
Amines/metabolism ; Binding Sites ; Biocatalysis ; Catalytic Domain ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Protein Binding ; Structure-Activity Relationship ; Substrate Specificity ; Transaminases/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Vibrational Spectroscopy of Homo- and Heterochiral Amino Acid Dimers: Conformational Landscapes.
Autorzy:
Wang H; Department of Chemistry, University of Alberta, Edmonton, Alberta, AB T6G 2G2, Canada.
Heger M; Department of Chemistry, University of Alberta, Edmonton, Alberta, AB T6G 2G2, Canada.
Al-Jabiri MH; Department of Chemistry, University of Alberta, Edmonton, Alberta, AB T6G 2G2, Canada.
Xu Y; Department of Chemistry, University of Alberta, Edmonton, Alberta, AB T6G 2G2, Canada.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Dec 22; Vol. 27 (1). Date of Electronic Publication: 2021 Dec 22.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Molecular Conformation*
Spectrum Analysis*
Amino Acids/*chemistry
Dimerization ; Molecular Structure ; Protein Binding ; Spectrophotometry, Infrared/methods
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Single-cell Hi-C data analysis: safety in numbers.
Autorzy:
Galitsyna AA; Skolkovo Institute of Science and Technology, Skolkovo, Russia.; Institute for Information Transmission Problems, RAS, Moscow, Russia.; Institute of Gene Biology, RAS, Moscow, Russia.
Gelfand MS; Skolkovo Institute of Science and Technology, Skolkovo, Russia.; Institute for Information Transmission Problems, RAS, Moscow, Russia.
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Źródło:
Briefings in bioinformatics [Brief Bioinform] 2021 Nov 05; Vol. 22 (6).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Chromosomes*
Models, Molecular*
Molecular Conformation*
Computational Biology/*methods
Single-Cell Analysis/*methods
Chromatin/chemistry ; Chromatin/genetics ; Chromosome Mapping/methods ; Computer Graphics ; DNA/chemistry ; DNA/genetics ; Data Analysis ; Genomics/methods ; Humans ; Workflow
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening.
Autorzy:
Jiang Z; South China University of Technology, Guangzhou 510006, China.
Xu J; Shanghai Jiao Tong University School of Medicine and Shanghai University of Traditional Chinese Medicine, Guangzhou 510006, China.
Yan A; Beijing University of Chemical Technology, Guangzhou 510006, China.
Wang L; South China University of Technology, Guangzhou 510006, China.
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Źródło:
Briefings in bioinformatics [Brief Bioinform] 2021 Nov 05; Vol. 22 (6).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Models, Molecular*
Molecular Conformation*
Software*
Drug Discovery/*methods
Area Under Curve ; Benchmarking ; Databases, Pharmaceutical ; Drug Design ; Drug Evaluation, Preclinical/methods ; Ligands ; Molecular Structure ; ROC Curve ; Web Browser
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Biomolecular simulation based machine learning models accurately predict sites of tolerability to the unnatural amino acid acridonylalanine.
Autorzy:
Giannakoulias S; Department of Chemistry, University of Pennsylvania, 231 S. 34th St, Philadelphia, PA, 19104, USA.
Shringari SR; Department of Chemistry, University of Pennsylvania, 231 S. 34th St, Philadelphia, PA, 19104, USA.
Ferrie JJ; Department of Molecular & Cell Biology, University of California, Berkeley, 475B Li Ka Shing Center, Berkeley, CA, 94720, USA. .
Petersson EJ; Department of Chemistry, University of Pennsylvania, 231 S. 34th St, Philadelphia, PA, 19104, USA. .
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Źródło:
Scientific reports [Sci Rep] 2021 Sep 15; Vol. 11 (1), pp. 18406. Date of Electronic Publication: 2021 Sep 15.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:
Machine Learning*
Models, Molecular*
Molecular Conformation*
Amino Acids/*chemistry
Proteins/*chemistry
Protein Biosynthesis ; Proteins/genetics ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
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
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
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
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
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
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Stacking Control by Molecular Symmetry of Sterically Protected Phthalocyanines.
Autorzy:
Kudo R; Department of Chemistry and Materials, Faculty of Textile Science and Technology, Shinshu University, Ueda 386-8567, Japan.
Sonobe M; Department of Chemistry and Materials, Faculty of Textile Science and Technology, Shinshu University, Ueda 386-8567, Japan.
Chino Y; Department of Chemistry and Materials, Faculty of Textile Science and Technology, Shinshu University, Ueda 386-8567, Japan.
Kitazawa Y; Research Initiative for Supra-Materials (RISM), Interdisciplinary Cluster for Cutting Edge Research (ICCER), Shinshu University, Ueda 386-8567, Japan.
Kimura M; Department of Chemistry and Materials, Faculty of Textile Science and Technology, Shinshu University, Ueda 386-8567, Japan.; Research Initiative for Supra-Materials (RISM), Interdisciplinary Cluster for Cutting Edge Research (ICCER), Shinshu University, Ueda 386-8567, Japan.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2020 Nov 26; Vol. 25 (23). Date of Electronic Publication: 2020 Nov 26.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Molecular Conformation*
Indoles/*chemistry
Calorimetry, Differential Scanning ; Isoindoles ; Microscopy, Atomic Force ; Molecular Structure ; Structure-Activity Relationship ; X-Ray Diffraction
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Virtual Screening, Synthesis and Biological Evaluation of Streptococcus mutans Mediated Biofilm Inhibitors.
Autorzy:
Atta L; H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Khalil R; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Khan KM; H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.; Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 31441, Dammam 31441, Saudi Arabia.
Zehra M; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Saleem F; H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Nur-E-Alam M; Department of Pharmacognosy, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
Ul-Haq Z; H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Feb 21; Vol. 27 (4). Date of Electronic Publication: 2022 Feb 21.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Anti-Bacterial Agents/*chemistry
Anti-Bacterial Agents/*pharmacology
Biofilms/*drug effects
Streptococcus mutans/*drug effects
Anti-Bacterial Agents/chemical synthesis ; Humans ; Microbial Sensitivity Tests ; Molecular Conformation ; Molecular Structure ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
The Role of Lipids in Allosteric Modulation of Dopamine D 2 Receptor-In Silico Study.
Autorzy:
Żuk J; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modelling Laboratory, Faculty of Pharmacy, Medical University of Lublin, 4A Chodźki St., PL-20093 Lublin, Poland.
Bartuzi D; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modelling Laboratory, Faculty of Pharmacy, Medical University of Lublin, 4A Chodźki St., PL-20093 Lublin, Poland.
Miszta P; Faculty of Chemistry, Biological, Chemical Research Centre, University of Warsaw, PL-02093 Warsaw, Poland.
Kaczor AA; Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modelling Laboratory, Faculty of Pharmacy, Medical University of Lublin, 4A Chodźki St., PL-20093 Lublin, Poland.; School of Pharmacy, University of Eastern Finland, Yliopistonranta 1, P.O. Box 1627, FI-70211 Kuopio, Finland.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Feb 16; Vol. 27 (4). Date of Electronic Publication: 2022 Feb 16.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Lipids/*chemistry
Receptors, Dopamine D2/*chemistry
Allosteric Regulation ; Allosteric Site ; Binding Sites ; Dopamine/chemistry ; Dopamine/metabolism ; Ligands ; Molecular Conformation ; Protein Binding ; Receptors, Dopamine D2/metabolism ; Receptors, G-Protein-Coupled/chemistry ; Receptors, G-Protein-Coupled/metabolism ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Single-Molecule Insights into ATP-Dependent Conformational Dynamics of Nucleoprotein Filaments of Deinococcus radiodurans RecA.
Autorzy:
Alekseev A; Peter the Great St Petersburg Polytechnic University, St Petersburg 195251, Russia.
Cherevatenko G; Peter the Great St Petersburg Polytechnic University, St Petersburg 195251, Russia.
Serdakov M; Peter the Great St Petersburg Polytechnic University, St Petersburg 195251, Russia.
Pobegalov G; Peter the Great St Petersburg Polytechnic University, St Petersburg 195251, Russia.
Yakimov A; Peter the Great St Petersburg Polytechnic University, St Petersburg 195251, Russia.; Department of Molecular and Radiation Biophysics, Petersburg Nuclear Physics Institute (B.P. Konstantinov of National Research Centre 'Kurchatov Institute'), Gatchina 188300, Russia.
Bakhlanova I; Department of Molecular and Radiation Biophysics, Petersburg Nuclear Physics Institute (B.P. Konstantinov of National Research Centre 'Kurchatov Institute'), Gatchina 188300, Russia.
Baitin D; Department of Molecular and Radiation Biophysics, Petersburg Nuclear Physics Institute (B.P. Konstantinov of National Research Centre 'Kurchatov Institute'), Gatchina 188300, Russia.
Khodorkovskii M; Peter the Great St Petersburg Polytechnic University, St Petersburg 195251, Russia.; Institute of Cytology, Russian Academy of Sciences, St. Petersburg 194064, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2020 Oct 07; Vol. 21 (19). Date of Electronic Publication: 2020 Oct 07.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Molecular Conformation*
Single Molecule Imaging*/methods
Adenosine Triphosphate/*chemistry
Bacterial Proteins/*chemistry
Deinococcus/*enzymology
Rec A Recombinases/*chemistry
Adenosine Triphosphate/metabolism ; Bacterial Proteins/metabolism ; DNA, Single-Stranded/chemistry ; DNA, Single-Stranded/metabolism ; DNA-Binding Proteins/chemistry ; DNA-Binding Proteins/metabolism ; Hydrolysis ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Rec A Recombinases/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
In Silico Prediction and Validation of CB2 Allosteric Binding Sites to Aid the Design of Allosteric Modulators.
Autorzy:
Yuan J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Jiang C; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Chen CJ; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Hao Y; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Zhao G; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Feng Z; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Xie XQ; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.; Department of Pharmaceutical Sciences and National Center of Excellence for Computational Drug Abuse Research, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jan 11; Vol. 27 (2). Date of Electronic Publication: 2022 Jan 11.
Typ publikacji:
Journal Article
MeSH Terms:
Allosteric Site*
Binding Sites*
Drug Design*
Models, Molecular*
Cannabinoid Receptor Modulators/*chemistry
Receptor, Cannabinoid, CB2/*chemistry
Allosteric Regulation ; Cannabinoid Receptor Modulators/pharmacology ; Humans ; Ligands ; Molecular Conformation ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Protein Binding ; Quantitative Structure-Activity Relationship ; Receptor, Cannabinoid, CB2/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structural Basis of 2-Phenylamino-4-phenoxyquinoline Derivatives as Potent HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors.
Autorzy:
Makarasen A; Laboratory of Organic Synthesis, Department of Chemistry, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Patnin S; Laboratory of Organic Synthesis, Department of Chemistry, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Vijitphan P; Laboratory of Organic Synthesis, Department of Chemistry, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Reukngam N; Laboratory of Organic Synthesis, Department of Chemistry, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Khlaychan P; Laboratory of Organic Synthesis, Department of Chemistry, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Kuno M; Department of Chemistry, Faculty of Science, Srinakharinwirot University, Bangkok 10110, Thailand.
Intachote P; Biological Activity Test and Screening Unit, Central Facilities, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Saimanee B; Biological Activity Test and Screening Unit, Central Facilities, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Sengsai S; Biological Activity Test and Screening Unit, Central Facilities, Chulabhorn Research Institute, Bangkok 10210, Thailand.
Techasakul S; Laboratory of Organic Synthesis, Department of Chemistry, Chulabhorn Research Institute, Bangkok 10210, Thailand.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jan 11; Vol. 27 (2). Date of Electronic Publication: 2022 Jan 11.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
HIV Reverse Transcriptase/*chemistry
Quinolines/*chemistry
Reverse Transcriptase Inhibitors/*chemistry
Binding Sites ; Chemistry Techniques, Synthetic ; Dose-Response Relationship, Drug ; Enzyme Activation/drug effects ; HIV Reverse Transcriptase/antagonists & inhibitors ; HIV-1/drug effects ; Humans ; Molecular Conformation ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Protein Binding ; Quinolines/chemical synthesis ; Quinolines/pharmacology ; Reverse Transcriptase Inhibitors/chemical synthesis ; Reverse Transcriptase Inhibitors/pharmacology ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols.
Autorzy:
Lebel M; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Very T; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Gloaguen E; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Tardivel B; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Mons M; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
Brenner V; LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jan 06; Vol. 23 (2). Date of Electronic Publication: 2022 Jan 06.
Typ publikacji:
Journal Article
MeSH Terms:
Density Functional Theory*
Models, Molecular*
Phenylalanine/*chemistry
Proteins/*chemistry
Molecular Conformation ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Molecular Structure of Nickel Octamethylporphyrin-Rare Experimental Evidence of a Ruffling Effect in Gas Phase.
Autorzy:
Pogonin AE; Department of Nanomaterials and Ceramic Technology, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, Russia.
Otlyotov AA; Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, Russia.; N.N. Semenov Institute of Chemical Physics of Russian Academy of Sciences, Kosygina Street 4, 119991 Moscow, Russia.
Minenkov Y; N.N. Semenov Institute of Chemical Physics of Russian Academy of Sciences, Kosygina Street 4, 119991 Moscow, Russia.; Joint Institute for High Temperatures, Russian Academy of Sciences, 13-2 Izhorskaya Street, 125412 Moscow, Russia.
Semeikin AS; Department of Organic Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, Russia.
Zhabanov YA; Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, Russia.
Shlykov SA; Department of Physical and Colloidal Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, Russia.
Girichev GV; Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2021 Dec 28; Vol. 23 (1). Date of Electronic Publication: 2021 Dec 28.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Gases/*chemistry
Nickel/*chemistry
Porphyrins/*chemistry
Density Functional Theory ; Molecular Conformation ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Evaluation of Virtual Screening Strategies for the Identification of γ-Secretase Inhibitors and Modulators.
Autorzy:
Ioppolo A; Curtin Health and Innovation Research Institute, Curtin Medical School, Curtin University, Bentley, WA 6102, Australia.
Eccles M; Curtin Health and Innovation Research Institute, Curtin Medical School, Curtin University, Bentley, WA 6102, Australia.
Groth D; Curtin Health and Innovation Research Institute, Curtin Medical School, Curtin University, Bentley, WA 6102, Australia.
Verdile G; Curtin Health and Innovation Research Institute, Curtin Medical School, Curtin University, Bentley, WA 6102, Australia.; School of Medical and Health Sciences, Edith Cowan University, Joondalup, WA 6027, Australia.
Agostino M; Curtin Health and Innovation Research Institute, Curtin Medical School, Curtin University, Bentley, WA 6102, Australia.; Curtin Institute for Computation, Curtin University, Bentley, WA 6102, Australia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Dec 28; Vol. 27 (1). Date of Electronic Publication: 2021 Dec 28.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Amyloid Precursor Protein Secretases/*chemistry
Drug Discovery/*methods
Gamma Secretase Inhibitors and Modulators/*chemistry
Amyloid Precursor Protein Secretases/antagonists & inhibitors ; Gamma Secretase Inhibitors and Modulators/pharmacology ; Humans ; Molecular Conformation ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Reproducibility of Results ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Decoding the Structure of Non-Proteinogenic Amino Acids: The Rotational Spectrum of Jet-Cooled Laser-Ablated Thioproline.
Autorzy:
López JC; Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, IU CINQUIMA Universidad de Valladolid, 47011 Valladolid, Spain.
Macario A; Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, IU CINQUIMA Universidad de Valladolid, 47011 Valladolid, Spain.
Verde A; Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, IU CINQUIMA Universidad de Valladolid, 47011 Valladolid, Spain.
Pérez-Encabo A; Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid, Spain.
Blanco S; Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, IU CINQUIMA Universidad de Valladolid, 47011 Valladolid, Spain.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Dec 14; Vol. 26 (24). Date of Electronic Publication: 2021 Dec 14.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Thiazolidines/*chemistry
Molecular Conformation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production.
Autorzy:
Sudasinghe TD; Department of Pharmaceutical Sciences, University of Nebraska Medical Center, Omaha, NE, 68198, USA.
Banco MT; Department of Pharmaceutical Sciences, University of Nebraska Medical Center, Omaha, NE, 68198, USA.; Biochemistry and Biophysics Center, National Heart, Lung, and Blood Institute, Bethesda, MD, 20892-8012, USA.
Ronning DR; Department of Pharmaceutical Sciences, University of Nebraska Medical Center, Omaha, NE, 68198, USA. .
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Źródło:
Scientific reports [Sci Rep] 2021 Nov 15; Vol. 11 (1), pp. 22240. Date of Electronic Publication: 2021 Nov 15.
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:
Binding Sites*
Models, Molecular*
Antitubercular Agents/*chemistry
Betaine/*analogs & derivatives
Biosynthetic Pathways/*drug effects
Ergothioneine/*chemistry
Histidine/*analogs & derivatives
Mycobacterium tuberculosis/*drug effects
Antitubercular Agents/pharmacology ; Betaine/chemistry ; Betaine/metabolism ; Dose-Response Relationship, Drug ; Ergothioneine/biosynthesis ; Histidine/chemistry ; Histidine/metabolism ; Histidine/pharmacology ; Molecular Conformation ; Molecular Structure ; Mycobacterium tuberculosis/metabolism ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structures of β-glycosidase LXYL-P1-2 reveals the product binding state of GH3 family and a specific pocket for Taxol recognition.
Autorzy:
Yang L; National Research Laboratory for Physical Sciences in Microscales, University of Science and Technology of China, 230026, Hefei, Anhui, China.
Chen TJ; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China.
Wang F; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China.
Li L; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China.
Yu WB; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China.
Si YK; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China.
Chen JJ; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China.
Liu WC; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China.
Zhu P; State Key Laboratory of Bioactive Substance and Function of Natural Medicines and Key Laboratory of Biosynthesis of Natural Products of the State Health Commission, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, 1 Xian Nong Tan Street, 100050, Beijing, China. .
Gong W; National Research Laboratory for Physical Sciences in Microscales, University of Science and Technology of China, 230026, Hefei, Anhui, China. .
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Źródło:
Communications biology [Commun Biol] 2020 Jan 10; Vol. 3 (1), pp. 22. Date of Electronic Publication: 2020 Jan 10.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Catalytic Domain*
Models, Molecular*
Molecular Conformation*
Glucosidases/*chemistry
Paclitaxel/*chemistry
Amino Acid Sequence ; Catalysis ; Glucosidases/genetics ; Glucosidases/metabolism ; Mutation ; Paclitaxel/pharmacology ; Polysaccharides ; Protein Binding ; Structure-Activity Relationship ; Substrate Specificity ; Taxoids/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Wyświetlanie 1-20 z 1218

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