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Wyszukujesz frazę ""Ligands"" wg kryterium: Temat


Tytuł :
Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease.
Autorzy :
Whitfield TW; Department of Medicine , University of Massachusetts Medical School , Worcester , Massachusetts 01605 , United States.; Program in Bioinformatics and Integrative Biology , University of Massachusetts Medical School , Worcester , Massachusetts 01605 , United States.
Ragland DA; Department of Biochemistry and Molecular Pharmacology , University of Massachusetts Medical School , Worcester , Massachusetts 01605 , United States.
Zeldovich KB; Program in Bioinformatics and Integrative Biology , University of Massachusetts Medical School , Worcester , Massachusetts 01605 , United States.
Schiffer CA; Department of Biochemistry and Molecular Pharmacology , University of Massachusetts Medical School , Worcester , Massachusetts 01605 , United States.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Feb 11; Vol. 16 (2), pp. 1284-1299. Date of Electronic Publication: 2020 Jan 16.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Drug Resistance, Viral*
Ligands*
Machine Learning*
HIV Protease/*metabolism
HIV-1/*enzymology
HIV Protease/chemistry ; HIV Protease/genetics ; HIV Protease Inhibitors/chemistry ; HIV Protease Inhibitors/metabolism ; Humans ; Hydrogen Bonding ; Molecular Dynamics Simulation ; Monte Carlo Method ; Mutation ; Protein Binding ; Static Electricity
Czasopismo naukowe
Tytuł :
Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation.
Autorzy :
Rifai EA; AIMMS Division of Molecular and Computational Toxicology, Department of Chemistry and Pharmaceutical Sciences , Vrije Universiteit Amsterdam , De Boelelaan 1108 , 1081 HZ Amsterdam , The Netherlands.
Ferrario V; Institute of Biochemistry and Technical Biochemistry , Universität Stuttgart , Allmandring 31 , 70569 Stuttgart , Germany.
Pleiss J; Institute of Biochemistry and Technical Biochemistry , Universität Stuttgart , Allmandring 31 , 70569 Stuttgart , Germany.
Geerke DP; AIMMS Division of Molecular and Computational Toxicology, Department of Chemistry and Pharmaceutical Sciences , Vrije Universiteit Amsterdam , De Boelelaan 1108 , 1081 HZ Amsterdam , The Netherlands.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Feb 11; Vol. 16 (2), pp. 1300-1310. Date of Electronic Publication: 2020 Jan 21.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Ligands*
Molecular Dynamics Simulation*
Cytochrome P-450 CYP2A6/*chemistry
Cytochrome P-450 CYP2A6/metabolism ; Cytochrome P-450 Enzyme Inhibitors/chemistry ; Cytochrome P-450 Enzyme Inhibitors/metabolism ; Humans ; Protein Binding ; Thermodynamics
Czasopismo naukowe
Tytuł :
Emerging PD-1 and PD-1L inhibitors-associated myopathy with a characteristic histopathological pattern.
Autorzy :
Matas-García A; Muscle Research Unit, Internal Medicine Service, Hospital Clínic de Barcelona (HCB), Universidad de Barcelona, Center for Biomedical Research on Rare Diseases (CIBERER), Barcelona, Spain.
Milisenda JC; Muscle Research Unit, Internal Medicine Service, Hospital Clínic de Barcelona (HCB), Universidad de Barcelona, Center for Biomedical Research on Rare Diseases (CIBERER), Barcelona, Spain. Electronic address: .
Selva-O'Callaghan A; Systemic Autoimmune Diseases Unit, Hospital Universitari Vall d'Hebron (HVH), UniversitatAutònoma de Barcelona, Barcelona, Spain.
Prieto-González S; Department of Autoimmune Diseases, Hospital Clínic de Barcelona, Universitat de Barcelona, Spain.
Padrosa J; Muscle Research Unit, Internal Medicine Service, Hospital Clínic de Barcelona (HCB), Universidad de Barcelona, Center for Biomedical Research on Rare Diseases (CIBERER), Barcelona, Spain.
Cabrera C; Medical Oncology Department, Hospital Clínic de Barcelona, Spain.
Reguart N; Medical Oncology Department, Hospital Clínic de Barcelona, Spain.
Castrejón N; Pathology Department, Hospital Clínic de Barcelona, Spain.
Solé M; Pathology Department, Hospital Clínic de Barcelona, Spain.
Ros J; Medical Oncology Department, Hospital Universitari Vall d'Hebron (HVH), Barcelona, Spain.
Trallero-Araguas E; Rheumatology Unit, Hospital Universitari Vall d'Hebron (HVH), Barcelona, Spain.
Antoniol MN; Internal Medicine Department, Rheumatology Section, FLENI, Buenos Aires, Argentina.
Vila-Pijoan G; Immunology Department, Hospital Universitari Vall d'Hebron, Barcelona, Spain.
Grau JM; Muscle Research Unit, Internal Medicine Service, Hospital Clínic de Barcelona (HCB), Universidad de Barcelona, Center for Biomedical Research on Rare Diseases (CIBERER), Barcelona, Spain.
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Źródło :
Autoimmunity reviews [Autoimmun Rev] 2020 Feb; Vol. 19 (2), pp. 102455. Date of Electronic Publication: 2019 Dec 12.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: Netherlands NLM ID: 101128967 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-0183 (Electronic) Linking ISSN: 15689972 NLM ISO Abbreviation: Autoimmun Rev Subsets: MEDLINE
MeSH Terms :
Ligands*
Myotoxicity/*pathology
Programmed Cell Death 1 Receptor/*antagonists & inhibitors
Aged ; Aged, 80 and over ; Female ; Humans ; Male ; Middle Aged ; Myasthenia Gravis/chemically induced ; Myasthenia Gravis/metabolism ; Myasthenia Gravis/pathology ; Myositis/chemically induced ; Myositis/metabolism ; Myositis/pathology ; Myotoxicity/metabolism ; Retrospective Studies
Czasopismo naukowe
Tytuł :
Enthalpically-driven ligand recognition and cavity solvation of bovine odorant binding protein.
Autorzy :
Gómez-Velasco H; Universidad Nacional Autónoma de México, Instituto de Química, Ciudad Universitaria, Ciudad de México 04510, Mexico.
Rojo-Domínguez A; Universidad Autónoma Metropolitana, Unidad Cuajimalpa, Departamento de Ciencias Naturales, Mexico.
García-Hernández E; Universidad Nacional Autónoma de México, Instituto de Química, Ciudad Universitaria, Ciudad de México 04510, Mexico. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Feb; Vol. 257, pp. 106315. Date of Electronic Publication: 2019 Dec 09.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: Elsevier Science B.V Country of Publication: Netherlands NLM ID: 0403171 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4200 (Electronic) Linking ISSN: 03014622 NLM ISO Abbreviation: Biophys. Chem. Subsets: MEDLINE
MeSH Terms :
Ligands*
Receptors, Odorant/*chemistry
Solvents/*chemistry
Animals ; Binding Sites ; Cattle ; Hydrophobic and Hydrophilic Interactions ; Molecular Dynamics Simulation ; Mutagenesis, Site-Directed ; Protein Stability ; Receptors, Odorant/genetics ; Receptors, Odorant/metabolism ; Recombinant Proteins/biosynthesis ; Recombinant Proteins/chemistry ; Recombinant Proteins/isolation & purification ; Thermodynamics ; Water/chemistry
Czasopismo naukowe
Tytuł :
[Ligand-receptor binding kinetics in drug design].
Transliterated Title :
Kinetika sviazyvaniia liganda s retseptorom v razrabotke lekarstv.
Autorzy :
Borisov DV; Institute of Biomedical Chemistry, Moscow, Russia.
Veselovsky AV; Institute of Biomedical Chemistry, Moscow, Russia.
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Źródło :
Biomeditsinskaia khimiia [Biomed Khim] 2020 Jan; Vol. 66 (1), pp. 42-53.
Typ publikacji :
Journal Article; Review
Journal Info :
Publisher: Rossiĭskai︠a︡ akademii︠a︡ medit︠s︡inskikh nauk Country of Publication: Russia (Federation) NLM ID: 101196966 Publication Model: Print Cited Medium: Print ISSN: 2310-6972 (Print) Linking ISSN: 23106905 NLM ISO Abbreviation: Biomed Khim Subsets: MEDLINE
MeSH Terms :
Drug Design*
Ligands*
Protein Binding*
Pharmaceutical Preparations/*chemistry
Kinetics ; Thermodynamics
Czasopismo naukowe
Tytuł :
Stability of the different arms of a DNA tetrahedron and its interaction with a minor groove ligand.
Autorzy :
Carter MLJ; School of Biological Sciences, University of Southampton, Southampton, SO17 1BJ, United Kingdom.
Rusling DA; School of Biological Sciences, University of Southampton, Southampton, SO17 1BJ, United Kingdom.
Gurr S; School of Biological Sciences, University of Southampton, Southampton, SO17 1BJ, United Kingdom.
Brown T; Department of Chemistry, University of Oxford, Oxford, OX1 3TA, United Kingdom.
Fox KR; School of Biological Sciences, University of Southampton, Southampton, SO17 1BJ, United Kingdom. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Jan; Vol. 256, pp. 106270. Date of Electronic Publication: 2019 Oct 21.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: Elsevier Science B.V Country of Publication: Netherlands NLM ID: 0403171 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4200 (Electronic) Linking ISSN: 03014622 NLM ISO Abbreviation: Biophys. Chem. Subsets: MEDLINE
MeSH Terms :
Ligands*
DNA/*chemistry
Base Sequence ; Binding Sites ; Bisbenzimidazole/chemistry ; Bisbenzimidazole/metabolism ; Nucleic Acid Conformation ; Phase Transition/radiation effects ; Spectrometry, Fluorescence ; Transition Temperature ; Ultraviolet Rays
Czasopismo naukowe
Tytuł :
[Efficient Discovery of Ligands Targeting Poor Lipid-signaling Metabolic Enzymes, as Facilitated by Activity-based Protein Profiling].
Autorzy :
Ogasawara D; Department of Chemistry, The Scripps Research Institute.
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Źródło :
Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan [Yakugaku Zasshi] 2020; Vol. 140 (1), pp. 25-29.
Typ publikacji :
Journal Article; Review
Journal Info :
Publisher: Nihon Yakugakkai Country of Publication: Japan NLM ID: 0413613 Publication Model: Print Cited Medium: Internet ISSN: 1347-5231 (Electronic) Linking ISSN: 00316903 NLM ISO Abbreviation: Yakugaku Zasshi Subsets: MEDLINE
MeSH Terms :
Drug Delivery Systems*
Drug Discovery*/education
Drug Discovery*/methods
Education, Pharmacy, Graduate*
Ligands*
Protein Array Analysis*/methods
Research*
Biopharmaceutics/*education
Humans ; Japan ; United States
Czasopismo naukowe
Tytuł :
A ligand-independent origin of abscisic acid perception.
Autorzy :
Sun Y; The Robert H. Smith Institute of Plant Sciences and Genetics in Agriculture, The Hebrew University of Jerusalem, Rehovot 7610000, Israel.
Harpazi B; The Robert H. Smith Institute of Plant Sciences and Genetics in Agriculture, The Hebrew University of Jerusalem, Rehovot 7610000, Israel.
Wijerathna-Yapa A; The Robert H. Smith Institute of Plant Sciences and Genetics in Agriculture, The Hebrew University of Jerusalem, Rehovot 7610000, Israel.
Merilo E; Plant Signal Research Group, Institute of Technology, University of Tartu, Tartu 50411, Estonia.
de Vries J; Institute of Microbiology, Technische Universität Braunschweig, 38106 Braunschweig, Germany.; Institute of Microbiology and Genetics, Department of Applied Bioinformatics, Georg-August-University Göttingen, 37077 Göttingen, Germany.
Michaeli D; The Robert H. Smith Institute of Plant Sciences and Genetics in Agriculture, The Hebrew University of Jerusalem, Rehovot 7610000, Israel.
Gal M; Department of Oral Biology, The Maurice and Gabriela Goldschleger School of Dental Medicine, Sackler Faculty of Medicine, Tel Aviv University, Tel Aviv 6997801, Israel.
Cuming AC; Centre for Plant Sciences, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, United Kingdom.
Kollist H; Plant Signal Research Group, Institute of Technology, University of Tartu, Tartu 50411, Estonia.
Mosquna A; The Robert H. Smith Institute of Plant Sciences and Genetics in Agriculture, The Hebrew University of Jerusalem, Rehovot 7610000, Israel; .
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Źródło :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2019 Dec 03; Vol. 116 (49), pp. 24892-24899. Date of Electronic Publication: 2019 Nov 19.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc. Natl. Acad. Sci. U.S.A. Subsets: MEDLINE
MeSH Terms :
Ligands*
Abscisic Acid/*metabolism
Arabidopsis Proteins/*metabolism
Charophyceae/*physiology
Embryophyta/*physiology
Protein Phosphatase 2C/*metabolism
Protein-Serine-Threonine Kinases/*metabolism
Arabidopsis/metabolism ; Biological Evolution ; Gene Expression Regulation, Plant ; Hepatophyta/metabolism ; Protein Phosphatase 2C/genetics ; Receptors, Cell Surface/metabolism ; Signal Transduction/physiology
Czasopismo naukowe
Tytuł :
Ligand effects on arsenite removal by zero-valent iron/O 2 : Dissolution, corrosion, oxidation and coprecipitation.
Autorzy :
Song X; State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China.
Zhang C; State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China.
Wu B; State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China.
Wang X; State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China.
Chen Z; State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China.
Zhang S; State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China. Electronic address: .
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Źródło :
Journal of environmental sciences (China) [J Environ Sci (China)] 2019 Dec; Vol. 86, pp. 131-140. Date of Electronic Publication: 2019 May 30.
Typ publikacji :
Journal Article
Journal Info :
Publisher: IOS Press Country of Publication: Netherlands NLM ID: 100967627 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1001-0742 (Print) Linking ISSN: 10010742 NLM ISO Abbreviation: J Environ Sci (China) Subsets: MEDLINE
MeSH Terms :
Ligands*
Models, Chemical*
Arsenites/*chemistry
Water Pollutants, Chemical/*chemistry
Adsorption ; Arsenic ; Corrosion ; Ferric Compounds ; Phosphates
Czasopismo naukowe
Tytuł :
Beyond protein binding: recent advances in screening DNA-encoded libraries.
Autorzy :
Kodadek T; Department of Chemistry, The Scripps Research Institute, 130 Scripps Way, Jupiter, FL 33458, USA. .
Paciaroni NG; Department of Chemistry, The Scripps Research Institute, 130 Scripps Way, Jupiter, FL 33458, USA. .
Balzarini M; Department of Chemistry, The Scripps Research Institute, 130 Scripps Way, Jupiter, FL 33458, USA. .
Dickson P; Department of Chemistry, The Scripps Research Institute, 130 Scripps Way, Jupiter, FL 33458, USA. .
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Źródło :
Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2019 Nov 18; Vol. 55 (89), pp. 13330-13341. Date of Electronic Publication: 2019 Oct 21.
Typ publikacji :
Journal Article; Review
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 9610838 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1364-548X (Electronic) Linking ISSN: 13597345 NLM ISO Abbreviation: Chem. Commun. (Camb.) Subsets: MEDLINE
MeSH Terms :
Gene Library*
Ligands*
Peptide Library*
Drug Discovery/*methods
Enzyme Inhibitors/*isolation & purification
Enzyme Inhibitors/*pharmacology
Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/metabolism ; Humans ; Membrane Proteins/chemistry ; Membrane Proteins/metabolism ; Phosphotransferases/antagonists & inhibitors ; Phosphotransferases/metabolism ; Protein Binding/drug effects
Czasopismo naukowe
Tytuł :
Ligand-Binding-Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site Templates.
Autorzy :
Guterres H; Department of Biological Sciences , Lehigh University , Bethlehem , Pennsylvania 18015 , United States.
Lee HS; Department of Biological Sciences , Lehigh University , Bethlehem , Pennsylvania 18015 , United States.
Im W; Department of Biological Sciences , Lehigh University , Bethlehem , Pennsylvania 18015 , United States.; School of Computational Sciences , Korea Institute for Advanced Study , Seoul 02455 , Republic of Korea.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6524-6535. Date of Electronic Publication: 2019 Oct 14.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Ligands*
Molecular Docking Simulation*
Proteins/*chemistry
Binding Sites ; Protein Structure, Tertiary
Czasopismo naukowe
Tytuł :
Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative.
Autorzy :
Slochower DR; Skaggs School of Pharmacy and Pharmaceutical Sciences , University of California, San Diego , La Jolla , California 92093 , United States.
Henriksen NM; Skaggs School of Pharmacy and Pharmaceutical Sciences , University of California, San Diego , La Jolla , California 92093 , United States.
Wang LP; Department of Chemistry , University of California , Davis , California 95616 , United States.
Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute , Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States.
Mobley DL; Department of Pharmaceutical Sciences and Department of Chemistry , University of California , Irvine , California 92697 , United States.
Gilson MK; Skaggs School of Pharmacy and Pharmaceutical Sciences , University of California, San Diego , La Jolla , California 92093 , United States.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6225-6242. Date of Electronic Publication: 2019 Oct 25.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Ligands*
Models, Molecular*
Thermodynamics ; alpha-Cyclodextrins/chemistry ; beta-Cyclodextrins/chemistry
Czasopismo naukowe
Tytuł :
Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method.
Autorzy :
Wade AD; TCM Group, Cavendish Laboratory , University of Cambridge , 19 J J Thomson Avenue , Cambridge CB3 0HE , U.K.
Huggins DJ; TCM Group, Cavendish Laboratory , University of Cambridge , 19 J J Thomson Avenue , Cambridge CB3 0HE , U.K.; Tri-Institutional Therapeutics Discovery Institute , Belfer Research Building, 413 East 69th Street, 16th Floor, Box 300 , New York 10021 , United States.; Department of Physiology and Biophysics , Weill Cornell Medicine , 1300 York Avenue , New York , New York 10065 , United States.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6504-6512. Date of Electronic Publication: 2019 Oct 23.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Ligands*
Factor Xa/*chemistry
Receptors, Androgen/*chemistry
p38 Mitogen-Activated Protein Kinases/*chemistry
Binding Sites ; Factor Xa/metabolism ; Molecular Dynamics Simulation ; Protein Binding ; Receptors, Androgen/metabolism ; Static Electricity ; p38 Mitogen-Activated Protein Kinases/metabolism
Czasopismo naukowe
Tytuł :
Ligand Binding, Unbinding, and Allosteric Effects: Deciphering Small-Molecule Modulation of HSP90.
Autorzy :
D'Annessa I; ICRM-CNR , Via Mario Bianco 9 , 20131 Milano , Italy.
Raniolo S; Università della Svizzera Italiana (USI) , Faculty of Biomedical Sciences, Institute of Computational Science - Center for Computational Medicine in Cardiology , via G. Buffi 13 , CH-Lugano , Switzerland.
Limongelli V; Università della Svizzera Italiana (USI) , Faculty of Biomedical Sciences, Institute of Computational Science - Center for Computational Medicine in Cardiology , via G. Buffi 13 , CH-Lugano , Switzerland.; Department of Pharmacy , University of Naples ″Federico II″ , via D. Montesano 49 , I-80131 Naples , Italy.
Di Marino D; Università della Svizzera Italiana (USI) , Faculty of Biomedical Sciences, Institute of Computational Science - Center for Computational Medicine in Cardiology , via G. Buffi 13 , CH-Lugano , Switzerland.; Department of Life and Environmental Sciences - New York-Marche Structural Biology Center (NY-MaSBiC) , Polytechnic University of Marche , Via Brecce Bianche , 60131 Ancona , Italy.
Colombo G; ICRM-CNR , Via Mario Bianco 9 , 20131 Milano , Italy.; Department of Chemistry , University of Pavia , V.le Taramelli 12 , 27100 Pavia , Italy.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6368-6381. Date of Electronic Publication: 2019 Oct 08.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Ligands*
HSP90 Heat-Shock Proteins/*chemistry
Adenosine Triphosphate/chemistry ; Adenosine Triphosphate/metabolism ; Allosteric Regulation ; Binding Sites ; HSP90 Heat-Shock Proteins/metabolism ; Molecular Dynamics Simulation ; Protein Binding ; Thermodynamics
Czasopismo naukowe
Tytuł :
Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Autorzy :
Lountos GT; Basic Science Program, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA.
Zhao XZ; Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, MD 21702, USA.
Kiselev E; Developmental Therapeutics Branch & Laboratory of Molecular Pharmacology, Center for Cancer Research, National Cancer Institute, Bethesda, MD 20892, USA.
Tropea JE; Macromolecular Crystallography Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, MD 21702, USA.
Needle D; Macromolecular Crystallography Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, MD 21702, USA.
Pommier Y; Developmental Therapeutics Branch & Laboratory of Molecular Pharmacology, Center for Cancer Research, National Cancer Institute, Bethesda, MD 20892, USA.
Burke TR; Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, MD 21702, USA.
Waugh DS; Macromolecular Crystallography Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, MD 21702, USA.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2019 Nov 04; Vol. 47 (19), pp. 10134-10150.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, N.I.H., Intramural; Research Support, U.S. Gov't, Non-P.H.S.
Journal Info :
Publisher: Oxford University Press Country of Publication: England NLM ID: 0411011 Publication Model: Print Cited Medium: Internet ISSN: 1362-4962 (Electronic) Linking ISSN: 03051048 NLM ISO Abbreviation: Nucleic Acids Res. Subsets: MEDLINE
MeSH Terms :
Ligands*
Protein Conformation*
Enzyme Inhibitors/*chemistry
Phosphoric Diester Hydrolases/*chemistry
Base Sequence ; Catalytic Domain/genetics ; Crystallography ; DNA Repair/genetics ; Histidine/analogs & derivatives ; Histidine/chemistry ; Histidine/isolation & purification ; Humans ; Models, Molecular ; Phosphoric Diester Hydrolases/genetics ; Signal Transduction ; Small Molecule Libraries/chemistry
Czasopismo naukowe
Tytuł :
Structural analysis of the transferrin receptor multifaceted ligand(s) interface.
Autorzy :
Testi C; Center for Life Nano Science @ Sapienza, Istituto Italiano di Tecnologia, V.le Regina Elena 291, Rome 00161, Italy.
Boffi A; Department of Biochemical Sciences 'Alessandro Rossi Fanelli', Sapienza, University of Rome, Rome, Italy.
Montemiglio LC; Department of Biochemical Sciences 'Alessandro Rossi Fanelli', Sapienza, University of Rome, Rome, Italy; Institute of Molecular Biology and Pathology, National Research Council, Rome, Italy. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2019 Nov; Vol. 254, pp. 106242. Date of Electronic Publication: 2019 Aug 01.
Typ publikacji :
Journal Article; Review
Journal Info :
Publisher: Elsevier Science B.V Country of Publication: Netherlands NLM ID: 0403171 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4200 (Electronic) Linking ISSN: 03014622 NLM ISO Abbreviation: Biophys. Chem. Subsets: MEDLINE
MeSH Terms :
Ligands*
Receptors, Transferrin/*chemistry
Animals ; Binding Sites ; Humans ; Iron/chemistry ; Iron/metabolism ; Protein Binding ; Protein Conformation, alpha-Helical ; Receptors, Transferrin/metabolism
Czasopismo naukowe
Tytuł :
Does the Lipid Bilayer Orchestrate Access and Binding of Ligands to Transmembrane Orthosteric/Allosteric Sites of G Protein-Coupled Receptors?
Autorzy :
Szlenk CT; College of Pharmacy and Pharmaceutical Sciences, Washington State University, Spokane, Washington.
Gc JB; College of Pharmacy and Pharmaceutical Sciences, Washington State University, Spokane, Washington.
Natesan S; College of Pharmacy and Pharmaceutical Sciences, Washington State University, Spokane, Washington .
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Źródło :
Molecular pharmacology [Mol Pharmacol] 2019 Nov; Vol. 96 (5), pp. 527-541. Date of Electronic Publication: 2019 Apr 08.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Review
Journal Info :
Publisher: American Society for Pharmacology and Experimental Therapeutics Country of Publication: United States NLM ID: 0035623 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-0111 (Electronic) Linking ISSN: 0026895X NLM ISO Abbreviation: Mol. Pharmacol. Subsets: MEDLINE
MeSH Terms :
Ligands*
Allosteric Site/*physiology
Lipid Bilayers/*metabolism
Receptors, G-Protein-Coupled/*metabolism
Animals ; Binding Sites/physiology ; Humans ; Lipid Bilayers/chemistry ; Protein Binding/physiology ; Protein Structure, Secondary ; Protein Structure, Tertiary ; Receptors, G-Protein-Coupled/chemistry
Czasopismo naukowe
Tytuł :
Cationic Organic Catalysts or Ligands in Concert with Metal Catalysts.
Autorzy :
Ohmatsu K; Department of Molecular and Macromolecular Chemistry, Graduate School of Engineering, Institute of Transformative Bio-Molecules (ITbM), Nagoya University, Nagoya, 464-8601, Japan.
Ooi T; Department of Molecular and Macromolecular Chemistry, Graduate School of Engineering, Institute of Transformative Bio-Molecules (ITbM), Nagoya University, Nagoya, 464-8601, Japan. .
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Źródło :
Topics in current chemistry (Cham) [Top Curr Chem (Cham)] 2019 Oct 25; Vol. 377 (6), pp. 31. Date of Electronic Publication: 2019 Oct 25.
Typ publikacji :
Journal Article; Review
Journal Info :
Publisher: Springer Country of Publication: Switzerland NLM ID: 101691301 Publication Model: Electronic Cited Medium: Internet ISSN: 2364-8961 (Electronic) Linking ISSN: 23648961 NLM ISO Abbreviation: Top Curr Chem (Cham) Subsets: MEDLINE
MeSH Terms :
Ligands*
Metals/*chemistry
Carbon/chemistry ; Catalysis ; Cations/chemistry ; Coordination Complexes/chemistry ; Lewis Acids/chemistry ; Schiff Bases/chemistry ; Stereoisomerism
Czasopismo naukowe
Tytuł :
A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level.
Autorzy :
Horváth I; Chemistry Doctoral School, University of Szeged, Dugonics tér 13, 6720 Szeged, Hungary. .
Jeszenői N; Institute of Physiology, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary. .
Bálint M; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary. .
Paragi G; MTA-SZTE Biomimetic Systems Research Group, Dóm tér 8, 6720 Szeged, Hungary. .; Institute of Physics, University of Pécs, Ifjúság útja 6, 7624 Pécs, Hungary. .
Hetényi C; Department of Pharmacology and Pharmacotherapy, Medical School, University of Pécs, Szigeti út 12, 7624 Pécs, Hungary. .
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2019 Sep 06; Vol. 20 (18). Date of Electronic Publication: 2019 Sep 06.
Typ publikacji :
Journal Article
Journal Info :
Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE
MeSH Terms :
Ligands*
Models, Theoretical*
Quantum Theory*
Biophysical Phenomena ; Models, Molecular ; Molecular Structure ; Solvents/chemistry ; Water/chemistry
Czasopismo naukowe
Tytuł :
Interplay between ligand mobility and nanoparticle geometry during cellular uptake of PEGylated liposomes and bicelles.
Autorzy :
Shen Z; Department of Mechanical Engineering and Institute of Materials Science, University of Connecticut, Storrs, CT 06269, USA. .
Ye H
Kröger M
Tang S
Li Y
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Źródło :
Nanoscale [Nanoscale] 2019 Aug 29; Vol. 11 (34), pp. 15971-15983.
Typ publikacji :
Journal Article
Journal Info :
Publisher: RSC Pub Country of Publication: England NLM ID: 101525249 Publication Model: Print Cited Medium: Internet ISSN: 2040-3372 (Electronic) Linking ISSN: 20403364 NLM ISO Abbreviation: Nanoscale Subsets: MEDLINE
MeSH Terms :
Drug Delivery Systems*
Ligands*
Models, Biological*
Molecular Dynamics Simulation*
Nanoparticles*/chemistry
Nanoparticles*/therapeutic use
Cell Membrane/*metabolism
Biological Transport/drug effects ; Humans ; Liposomes ; Polyethylene Glycols/chemistry ; Polyethylene Glycols/pharmacokinetics ; Polyethylene Glycols/pharmacology
Czasopismo naukowe

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