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Wyświetlanie 1-20 z 49722
Tytuł:
Biotite: new tools for a versatile Python bioinformatics library.
Autorzy:
Kunzmann P; Computational Biology and Simulation, Technical University of Darmstadt, Schnittspahnstraße 2, 64287, Darmstadt, Germany. .
Müller TD; Department of Computer Science, Eberhard Karls University of Tübingen, Sand 14, 72076, Tübingen, Germany.
Greil M; Independent Researcher, Heidelberg, Germany.
Krumbach JH; Computational Biology and Simulation, Technical University of Darmstadt, Schnittspahnstraße 2, 64287, Darmstadt, Germany.
Anter JM; Computational Biology and Simulation, Technical University of Darmstadt, Schnittspahnstraße 2, 64287, Darmstadt, Germany.
Bauer D; Computational Biology and Simulation, Technical University of Darmstadt, Schnittspahnstraße 2, 64287, Darmstadt, Germany.
Islam F; Computational Biology and Simulation, Technical University of Darmstadt, Schnittspahnstraße 2, 64287, Darmstadt, Germany.
Hamacher K; Computational Biology and Simulation, Technical University of Darmstadt, Schnittspahnstraße 2, 64287, Darmstadt, Germany.
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Źródło:
BMC bioinformatics [BMC Bioinformatics] 2023 Jun 05; Vol. 24 (1), pp. 236. Date of Electronic Publication: 2023 Jun 05.
Typ publikacji:
Journal Article
MeSH Terms:
Software*
Proteins*/chemistry
Models, Molecular*
Computer Simulation*
Programming Languages ; Sequence Alignment ; Base Sequence ; alpha-Globins/chemistry ; Humans
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Correcting cis-trans-transgressions in macromolecular structure models.
Autorzy:
Waibl F; Department of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innsbruck, Austria.
Liedl KR; Department of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innsbruck, Austria.
Rupp B; k. -k.Hofkristallamt, San Diego, CA, USA.; Institute of Genetic Epidemiology, Medical University of Innsbruck, Innsbruck, Austria.
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Źródło:
The FEBS journal [FEBS J] 2022 May; Vol. 289 (10), pp. 2793-2804. Date of Electronic Publication: 2021 May 03.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Models, Molecular*
Isomerism ; Ligands ; Macromolecular Substances/chemistry ; Molecular Structure
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Molecular substructure tree generative model for de novo drug design.
Autorzy:
Wang S; College of Computer Science and Technology, China University of Petroleum (East China), Qingdao 266580, China.
Song T; College of Computer Science and Technology, China University of Petroleum (East China), Qingdao 266580, China.
Zhang S; College of Computer Science and Technology, Ocean University of China, Qingdao 266100, China.
Jiang M; School of Information and Control Engineering, Qingdao University of Technology, Qingdao 266033, China.
Wei Z; College of Computer Science and Technology, Ocean University of China, Qingdao 266100, China.
Li Z; College of Computer Science and Technology, Qingdao University, Qingdao 266071, China.
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Źródło:
Briefings in bioinformatics [Brief Bioinform] 2022 Mar 10; Vol. 23 (2).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Design*
Models, Molecular*
Drug Discovery
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:
Prediction of Monomeric and Dimeric Structures of CYP102A1 Using AlphaFold2 and AlphaFold Multimer and Assessment of Point Mutation Effect on the Efficiency of Intra- and Interprotein Electron Transfer.
Autorzy:
Ivanov YD; Laboratory of Nanobiotechnology, Institute of Biomedical Chemistry, Pogodinskaya St. 10/8, 119121 Moscow, Russia.; Laboratory of Shock Wave Impacts, Joint Institute for High Temperatures of the Russian Academy of Sciences, Izhorskaya St. 13 Bd.2, 125412 Moscow, Russia.
Taldaev A; Laboratory of Nanobiotechnology, Institute of Biomedical Chemistry, Pogodinskaya St. 10/8, 119121 Moscow, Russia.; Department of Chemistry, Sechenov First Moscow State Medical University (Sechenov University), Trubetskaya St. 8/2, 119991 Moscow, Russia.
Lisitsa AV; Laboratory of Nanobiotechnology, Institute of Biomedical Chemistry, Pogodinskaya St. 10/8, 119121 Moscow, Russia.
Ponomarenko EA; Laboratory of Nanobiotechnology, Institute of Biomedical Chemistry, Pogodinskaya St. 10/8, 119121 Moscow, Russia.
Archakov AI; Laboratory of Nanobiotechnology, Institute of Biomedical Chemistry, Pogodinskaya St. 10/8, 119121 Moscow, Russia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Feb 18; Vol. 27 (4). Date of Electronic Publication: 2022 Feb 18.
Typ publikacji:
Journal Article
MeSH Terms:
Electron Transport*
Models, Molecular*
Protein Conformation*
Protein Multimerization*
Bacterial Proteins/*chemistry
Bacterial Proteins/*metabolism
Cytochrome P-450 Enzyme System/*chemistry
Cytochrome P-450 Enzyme System/*metabolism
NADPH-Ferrihemoprotein Reductase/*chemistry
NADPH-Ferrihemoprotein Reductase/*metabolism
Bacterial Proteins/genetics ; Cytochrome P-450 Enzyme System/genetics ; NADPH-Ferrihemoprotein Reductase/genetics ; Point Mutation ; Protein Binding ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Variability in the Spatial Structure of the Central Loop in Cobra Cytotoxins Revealed by X-ray Analysis and Molecular Modeling.
Autorzy:
Dubovskii PV; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 16/10 Miklukho-Maklaya str., 117997 Moscow, Russia.
Dubova KM; FSRC 'Crystallography and Photonics', Russian Academy of Sciences, 111933 Moscow, Russia.; NRC 'Kurchatov Institute', 123182 Moscow, Russia.
Bourenkov G; European Molecular Biology Laboratory, Hamburg Unit, c/o DESY, 22607 Hamburg, Germany.
Starkov VG; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 16/10 Miklukho-Maklaya str., 117997 Moscow, Russia.
Konshina AG; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 16/10 Miklukho-Maklaya str., 117997 Moscow, Russia.
Efremov RG; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 16/10 Miklukho-Maklaya str., 117997 Moscow, Russia.; Moscow Institute of Physics and Technology (State University), 9 Institutskiy per., 141700 Dolgoprudny, Russia.; Higher School of Economics, National Research University, 20 Myasnitskaya str., 101000 Moscow, Russia.
Utkin YN; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 16/10 Miklukho-Maklaya str., 117997 Moscow, Russia.
Samygina VR; FSRC 'Crystallography and Photonics', Russian Academy of Sciences, 111933 Moscow, Russia.; NRC 'Kurchatov Institute', 123182 Moscow, Russia.
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Źródło:
Toxins [Toxins (Basel)] 2022 Feb 18; Vol. 14 (2). Date of Electronic Publication: 2022 Feb 18.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Models, Molecular*
Molecular Structure*
Protein Conformation*
Cobra Cardiotoxin Proteins/*chemistry
Crystallography, X-Ray/*methods
Cytotoxins/*chemistry
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:
Identification of α-Glucosidase Inhibitors from Scutellaria edelbergii : ESI-LC-MS and Computational Approach.
Autorzy:
Shah M; Department of Botany, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan.; Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman.
Rahman H; Department of Microbiology, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan.
Khan A; Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman.
Bibi S; Yunnan Herbal Laboratory, College of Ecology and Environmental Sciences, Yunnan University, Kunming 650091, China.; International Joint Research Center for Sustainable Utilization of Cordyceps Bio Resources in China and Southeast Asia, Yunnan University, Kunming 650091, China.
Ullah O; Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman.; Department of Chemistry, University of Malakand, Chakdara 18800, Pakistan.
Ullah S; Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman.; H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Science, University of Karachi, Karachi 75270, Pakistan.
Ur Rehman N; Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman.
Murad W; Department of Botany, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan.
Al-Harrasi A; Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman.
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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:
Drug Discovery*/methods
Models, Molecular*
Glycoside Hydrolase Inhibitors/*chemistry
Glycoside Hydrolase Inhibitors/*pharmacology
Plant Extracts/*chemistry
Plant Extracts/*pharmacology
Scutellaria/*chemistry
Chemical Fractionation ; Chromatography, Liquid ; Enzyme Activation/drug effects ; Glycoside Hydrolase Inhibitors/isolation & purification ; Hypoglycemic Agents/chemistry ; Hypoglycemic Agents/isolation & purification ; Hypoglycemic Agents/pharmacology ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Plant Extracts/isolation & purification ; Spectrometry, Mass, Electrospray Ionization ; Structure-Activity Relationship ; Tandem Mass Spectrometry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
High-speed rail model reveals the gene tandem amplification mediated by short repeated sequence in eukaryote.
Autorzy:
Chen H; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Xue J; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Zhang Z; The Fourth Affiliated Hospital of China Medical University, Shenyang, 110032, China.
Zhang G; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Xu X; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Li H; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Zhang R; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Ullah N; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Chen L; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Amanullah; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Zang Z; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
Lai S; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China.
He X; Department of Physiology, School of Basic Medicine, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, 430030, Hubei, China.; Center for Genomics and Proteomics Research, School of Basic Medicine, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, 430030, Hubei, China.; Hubei Key Laboratory of Drug Target Research and Pharmacodynamic Evaluation, Huazhong University of Science and Technology, Wuhan, 430030, Hubei, China.
Li W; Department of Dermatovenereology, Institutes for Systems Genetics, Rare Disease Center, West China Hospital, Sichuan University, No. 37 Guo Xue Xiang Street, Chengdu, 610041, Sichuan, China.
Guan M; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China. .
Li J; M.D. Department of Dermatology and Venereology, West China Hospital of Sichuan University, No. 37 Guo Xue Lane, Chengdu, 610041, China. .
Chen L; Key Laboratory of Exploration and Utilization of Aquatic Genetic Resources (Ministry of Education), Institute of Experimental Pathology, Shanghai Ocean University, Shanghai, 201306, China. .
Deng C; Jiangsu Key Laboratory for Biodiversity and Biotechnology, College of Life Sciences, Nanjing Normal University, 1 Wenyuan Rd., Nanjing, 210023, China. .
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Źródło:
Scientific reports [Sci Rep] 2022 Feb 10; Vol. 12 (1), pp. 2289. Date of Electronic Publication: 2022 Feb 10.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Gene Amplification*
Models, Molecular*
Repetitive Sequences, Nucleic Acid*
Eukaryota/*genetics
Adaptation, Biological/genetics ; Biological Evolution ; Environment
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
A general method for searching for homometric structures.
Autorzy:
Shen Y; College of Chemistry and Molecular Engineering, Peking University, 292 Chengfu Rd, Beijing 100871, People's Republic of China.
Jiang Y; College of Chemistry and Chemical Engineering, Xiamen University, 422 Siming South Rd, Xiamen, Fujian 361005, People's Republic of China.
Lin J; College of Chemistry and Molecular Engineering, Peking University, 292 Chengfu Rd, Beijing 100871, People's Republic of China.
Wang C; College of Chemistry and Chemical Engineering, Xiamen University, 422 Siming South Rd, Xiamen, Fujian 361005, People's Republic of China.
Sun J; College of Chemistry and Molecular Engineering, Peking University, 292 Chengfu Rd, Beijing 100871, People's Republic of China.
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Źródło:
Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2022 Feb 01; Vol. 78 (Pt 1), pp. 14-19. Date of Electronic Publication: 2022 Jan 15.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Crystallography, X-Ray ; Powders ; X-Ray Diffraction ; X-Rays
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
A Palette of Fluorescent A β 42 Peptides Labelled at a Range of Surface-Exposed Sites.
Autorzy:
Thacker D; Department of Biochemistry and Structural Biology, Lund University, 22100 Lund, Sweden.
Bless M; Department of Chemistry and Applied Biosciences, ETH Zurich, 8092 Zurich, Switzerland.
Barghouth M; Department of Clinical Sciences in Malmö, Lund University Diabetes Centre, Lund University, 22100 Lund, Sweden.
Zhang E; Department of Clinical Sciences in Malmö, Lund University Diabetes Centre, Lund University, 22100 Lund, Sweden.; NanoLund, Lund University, P.O. Box 118, 22100 Lund, Sweden.
Linse S; Department of Biochemistry and Structural Biology, Lund University, 22100 Lund, Sweden.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jan 31; Vol. 23 (3). Date of Electronic Publication: 2022 Jan 31.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Amyloid beta-Peptides/*chemistry
Fluorescent Dyes/*chemistry
Peptide Fragments/*chemistry
Alzheimer Disease/metabolism ; Amyloid beta-Peptides/metabolism ; Humans ; Peptide Fragments/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Secondary Structures of Proteins Follow Menzerath-Altmann Law.
Autorzy:
Matlach V; Department of General Linguistics, Palacky University, 771 00 Olomouc, Czech Republic.
Dostál D; Department of Psychology, Palacky University, 771 00 Olomouc, Czech Republic.
Novotný M; Department of Cell Biology, Charles University, 128 43 Prague 2, Czech Republic.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jan 29; Vol. 23 (3). Date of Electronic Publication: 2022 Jan 29.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Proteins/*chemistry
Algorithms ; Databases, Protein ; Protein Structure, Secondary ; Statistics as Topic ; Subcellular Fractions/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
DFT Quantum-Chemical Calculation of Thermodynamic Parameters and DSC Measurement of Thermostability of Novel Benzofuroxan Derivatives Containing Triazidoisobutyl Fragments.
Autorzy:
Chugunova E; Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences, Akad. Arbuzov str. 8, 420088 Kazan, Russia.
Shaekhov T; State Research Institute of Chemical Products Federal State Enterprise, Svetlaya str. 1, 420033 Kazan, Russia.
Khamatgalimov A; Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences, Akad. Arbuzov str. 8, 420088 Kazan, Russia.
Gorshkov V; Laboratory of Plant Infectious Diseases, FRC Kazan Scientific Center, Russian Academy of Sciences, Lobachevskogo str. 2/31, 420111 Kazan, Russia.
Burilov A; Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, Russian Academy of Sciences, Akad. Arbuzov str. 8, 420088 Kazan, Russia.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jan 27; Vol. 23 (3). Date of Electronic Publication: 2022 Jan 27.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Oxadiazoles/*chemistry
Tetrazoles/*chemistry
Quantum Theory
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Linking protein structural and functional change to mutation using amino acid networks.
Autorzy:
Sotomayor-Vivas C; Department of Computational Genomics, National Institute of Genomic Medicine, Mexico City, Mexico.
Hernández-Lemus E; Department of Computational Genomics, National Institute of Genomic Medicine, Mexico City, Mexico.; Center for Complexity Sciences (C3), Universidad Nacional Autónoma de México, Mexico City, Mexico.
Dorantes-Gilardi R; Center for Complex Network Research and Department of Physics, Northeastern University, Boston, MA, United States of America.
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Źródło:
PloS one [PLoS One] 2022 Jan 21; Vol. 17 (1), pp. e0261829. Date of Electronic Publication: 2022 Jan 21 (Print Publication: 2022).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Amino Acid Sequence*
Amino Acids*/chemistry
Amino Acids*/genetics
Evolution, Molecular*
Models, Molecular*
Mutation*
Proteins*/chemistry
Proteins*/genetics
Protein Conformation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
OPUS-Rota4: a gradient-based protein side-chain modeling framework assisted by deep learning-based predictors.
Autorzy:
Xu G; Multiscale Research Institute of Complex Systems Fudan University Shanghai, 200433, China.; Zhangjiang Fudan International Innovation Center Fudan University Shanghai, 201210, China.; Shanghai AI Laboratory Shanghai, 200030, China.
Wang Q; Verna and Marrs Mclean Department of Biochemistry and Molecular Biology Baylor College of Medicine Houston, Texas 77030, United States.
Ma J; Multiscale Research Institute of Complex Systems Fudan University Shanghai, 200433, China.; Zhangjiang Fudan International Innovation Center Fudan University Shanghai, 201210, China.; Shanghai AI Laboratory Shanghai, 200030, China.
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Źródło:
Briefings in bioinformatics [Brief Bioinform] 2022 Jan 17; Vol. 23 (1).
Typ publikacji:
Journal Article
MeSH Terms:
Deep Learning*
Models, Molecular*
Computational Biology/*methods
Proteins/*chemistry
Cell Differentiation ; Gene Library ; Protein Conformation ; Protein Folding
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
ZoomQA: residue-level protein model accuracy estimation with machine learning on sequential and 3D structural features.
Autorzy:
Hippe K; Department of Computer Science, Pacific Lutheran University, Tacoma, WA 98447, USA.
Lilley C; Department of Computer Science, Pacific Lutheran University, Tacoma, WA 98447, USA.
William Berkenpas J; Department of Computer Science, Pacific Lutheran University, Tacoma, WA 98447, USA.
Chandana Pocha C; Saint Louis University, USA.
Kishaba K; Department of Computer Science, Pacific Lutheran University, Tacoma, WA 98447, USA.
Ding H; Center for Informational Biology at University of Electronic Science and Technology of China.
Hou J; Saint Louis University, USA.
Si D; University of Washington Bothell, USA.
Cao R; Department of Computer Science, Pacific Lutheran University, Tacoma, WA 98447, USA.
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Źródło:
Briefings in bioinformatics [Brief Bioinform] 2022 Jan 17; Vol. 23 (1).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
COVID-19*
Machine Learning*
Models, Molecular*
Caspases/*chemistry
SARS-CoV-2/*chemistry
Viral Proteins/*chemistry
Humans ; Protein Structure, Quaternary ; Protein Structure, Tertiary ; Sequence Analysis, Protein
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
The SwissSimilarity 2021 Web Tool: Novel Chemical Libraries and Additional Methods for an Enhanced Ligand-Based Virtual Screening Experience.
Autorzy:
Bragina ME; Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, University of Lausanne, Quartier UNIL-Sorge, Bâtiment Amphipole, CH-1015 Lausanne, Switzerland.; Department of Oncology UNIL-CHUV, Ludwig Institute for Cancer Research, University of Lausanne, Route de la Corniche 9A, CH-1066 Epalinges, Switzerland.
Daina A; Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, University of Lausanne, Quartier UNIL-Sorge, Bâtiment Amphipole, CH-1015 Lausanne, Switzerland.
Perez MAS; Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, University of Lausanne, Quartier UNIL-Sorge, Bâtiment Amphipole, CH-1015 Lausanne, Switzerland.
Michielin O; Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, University of Lausanne, Quartier UNIL-Sorge, Bâtiment Amphipole, CH-1015 Lausanne, Switzerland.; Precision Oncology Center, Department of Oncology, University Hospital of Lausanne, CH-1011 Lausanne, Switzerland.
Zoete V; Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, University of Lausanne, Quartier UNIL-Sorge, Bâtiment Amphipole, CH-1015 Lausanne, Switzerland.; Department of Oncology UNIL-CHUV, Ludwig Institute for Cancer Research, University of Lausanne, Route de la Corniche 9A, CH-1066 Epalinges, Switzerland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jan 12; Vol. 23 (2). Date of Electronic Publication: 2022 Jan 12.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Molecular*
Small Molecule Libraries*
Software*
Web Browser*
Drug Discovery/*methods
Databases, Pharmaceutical ; Drug Design ; Humans ; Ligands ; Quantitative Structure-Activity Relationship ; User-Computer Interface
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Insulin Complexation with Cyclodextrins-A Molecular Modeling Approach.
Autorzy:
Bucur P; Department of Drugs Industry and Pharmaceutical Management, Faculty of Pharmacy, George Emil Palade University of Medicine, Pharmacy, Science and Technology of Târgu Mures, 540142 Targu Mures, Romania.
Fülöp I; Department of Toxicology and Biopharmacy, Faculty of Pharmacy, George Emil Palade University of Medicine, Pharmacy, Science and Technology of Târgu Mures, 540142 Targu Mures, Romania.
Sipos E; Department of Drugs Industry and Pharmaceutical Management, Faculty of Pharmacy, George Emil Palade University of Medicine, Pharmacy, Science and Technology of Târgu Mures, 540142 Targu Mures, Romania.
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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*
Cyclodextrins/*chemistry
Insulin/*chemistry
Multiprotein Complexes/*chemistry
2-Hydroxypropyl-beta-cyclodextrin/chemistry ; 2-Hydroxypropyl-beta-cyclodextrin/metabolism ; Binding Sites ; Cyclodextrins/metabolism ; Hydrogen Bonding ; Insulin/metabolism ; Methylation ; Molecular Dynamics Simulation ; Multiprotein Complexes/metabolism ; Protein Binding ; Protein Conformation ; Protein Multimerization ; Structure-Activity Relationship ; beta-Cyclodextrins/chemistry ; beta-Cyclodextrins/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
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