المؤلفون: Akter S; Division of Infectious Diseases and Division of Computer-Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh., Islam MJ; Division of Infectious Diseases and Division of Computer-Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh., Ali MA; Department of Chemistry and Biochemistry, Kennesaw State University, Kennesaw, GA, USA., Zakaria Tashrif M; Division of Infectious Diseases and Division of Computer-Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh., Uddin MJ; Division of Infectious Diseases and Division of Computer-Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh., Ullah MO; Division of Infectious Diseases and Division of Computer-Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka, Bangladesh., Halim MA; Department of Chemistry and Biochemistry, Kennesaw State University, Kennesaw, GA, USA.

المصدر: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Aug; Vol. 42 (13), pp. 6726-6739. Date of Electronic Publication: 2023 Aug 01.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Viroporin Proteins*/chemistry , SARS-CoV-2*/chemistry, Humans ; Cryoelectron Microscopy ; Amino Acid Sequence ; COVID-19/virology ; Protein Conformation

المؤلفون: Feng X; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Wang X; School of Biomedical Engineering, Research and Engineering Center of Biomedical Materials, Anhui Medical University, Hefei, Anhui, 230032, China., Liu J; Key Laboratory of Precision and Intelligent Chemistry, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui, 230026, China., Fu A; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Wang Y; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Wei S; Second Clinical Medical College, Anhui Medical University, Hefei, Anhui, 230032, China., Chen H; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., She R; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Wang Y; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Cui X; Department of General Surgery, The Second Hospital of Anhui Medical University, Hefei, Anhui, 230032, China., Hou H; Department of General Surgery, The Second Hospital of Anhui Medical University, Hefei, Anhui, 230032, China., Xu Y; Department of Pediatric Critical Care Medicine, Children's Medical Center of Anhui Medical University, Hefei, Anhui, 230051, China., Wu Y; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Meng Q; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Zhang L; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China., Wang S; Key Laboratory of Precision and Intelligent Chemistry, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui, 230026, China., Zhao J; Institute of Clinical Pharmacology, Key Laboratory of Anti-Inflammatory and Immune Medicine, Ministry of Education, Anhui Collaborative Innovation Center of Anti-Inflammatory and Immune Medicine, Anhui Medical University, Hefei, Anhui, 230032, China.

المصدر: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Aug 26; Vol. 63 (35), pp. e202408003. Date of Electronic Publication: 2024 Jul 02.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 0370543 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3773 (Electronic) Linking ISSN: 14337851 NLM ISO Abbreviation: Angew Chem Int Ed Engl Subsets: MEDLINE

مواضيع طبية MeSH: DNA*/chemistry , Base Pairing* , Molecular Dynamics Simulation*, Nucleic Acid Conformation ; Triazines/chemistry

المؤلفون: Shamsi A; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE. anas.shamsi18@gmail.com., Khan MS; Department of Biochemistry, College of Science, King Saud University, KSA, Riyadh, Saudi Arabia., Yadav DK; Gachon Institute of Pharmaceutical Science and Department of Pharmacy, College of Pharmacy, Gachon University, Incheon, Republic of Korea., Shahwan M; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE.; Department of Clinical Sciences, College of Pharmacy and Health Sciences, Ajman University, Ajman, United Arab Emirates., Furkan M; Department of Biochemistry, Aligarh Muslim University, Aligarh, India., Khan RH; Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh, India.

المصدر: Scientific reports [Sci Rep] 2024 Aug 21; Vol. 14 (1), pp. 19439. Date of Electronic Publication: 2024 Aug 21.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

مواضيع طبية MeSH: Receptor, Fibroblast Growth Factor, Type 2*/antagonists & inhibitors , Receptor, Fibroblast Growth Factor, Type 2*/chemistry , Receptor, Fibroblast Growth Factor, Type 2*/metabolism , Molecular Dynamics Simulation* , Molecular Docking Simulation*, Humans ; Protein Kinase Inhibitors/chemistry ; Protein Kinase Inhibitors/pharmacology ; Protein Binding ; Drug Development ; Structure-Activity Relationship

المؤلفون: Wang M; School of Pharmacy, Henan University, Kaifeng, China; Department of Pharmacy, University of Copenhagen, Copenhagen, Denmark; State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, China., Aalling-Frederiksen O; Department of Chemistry and Nano-Science Center, University of Copenhagen, Copenhagen, Denmark., Madsen AØ; Department of Pharmacy, University of Copenhagen, Copenhagen, Denmark., Jensen KMØ; Department of Chemistry and Nano-Science Center, University of Copenhagen, Copenhagen, Denmark., Jørgensen MRV; Department of Chemistry & iNANO, Aarhus University, Aarhus, Denmark; MAX IV Laboratory, Lund University, Lund, Sweden., Gong J; State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, China., Rades T; Department of Pharmacy, University of Copenhagen, Copenhagen, Denmark. Electronic address: thomas.rades@sund.ku.dk., Martins ICB; Department of Pharmacy, University of Copenhagen, Copenhagen, Denmark. Electronic address: ines.martins@sund.ku.dk.

المصدر: International journal of pharmaceutics [Int J Pharm] 2024 Aug 15; Vol. 661, pp. 124470. Date of Electronic Publication: 2024 Jul 14.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier/North-Holland Biomedical Press Country of Publication: Netherlands NLM ID: 7804127 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3476 (Electronic) Linking ISSN: 03785173 NLM ISO Abbreviation: Int J Pharm Subsets: MEDLINE

مواضيع طبية MeSH: Celecoxib*/chemistry , Crystallization* , Calorimetry, Differential Scanning* , Molecular Dynamics Simulation* , Transition Temperature*, Drug Stability ; Hydrogen Bonding ; Chemistry, Pharmaceutical/methods ; Drug Compounding/methods ; Powders/chemistry

المؤلفون: Matsingos C; Department of Chemistry, School of Physical and Chemical Sciences, Queen Mary University of London, London E1 4NS, United Kingdom. Electronic address: c.matsingos@qmul.ac.uk., Howell LA; Department of Chemistry, School of Physical and Chemical Sciences, Queen Mary University of London, London E1 4NS, United Kingdom., McCormick PJ; Centre for Endocrinology, William Harvey Research Institute, Barts and The London School of Medicine and Dentistry, Queen Mary University of London, London EC1M 6BQ, United Kingdom; Department of Pharmacology and Therapeutics, University of Liverpool, Liverpool L69 7BE, United Kingdom., Fornili A; Department of Chemistry, School of Physical and Chemical Sciences, Queen Mary University of London, London E1 4NS, United Kingdom. Electronic address: a.fornili@qmul.ac.uk.

المصدر: Journal of molecular biology [J Mol Biol] 2024 Aug 15; Vol. 436 (16), pp. 168688. Date of Electronic Publication: 2024 Jun 25.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 2985088R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1089-8638 (Electronic) Linking ISSN: 00222836 NLM ISO Abbreviation: J Mol Biol Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Receptors, G-Protein-Coupled*/metabolism , Receptors, G-Protein-Coupled*/chemistry , Receptors, G-Protein-Coupled*/genetics , Protons*, Humans ; Hydrogen-Ion Concentration ; Protein Conformation ; Histidine/metabolism ; Histidine/chemistry ; Mutagenesis, Site-Directed

المؤلفون: Nahali N; Department of Informatics, Faculty of Mathematics and Natural Sciences, University of Oslo, Oslo, Norway. negar.nahali@mn.uio.no., Oshaghi M; Department of Biosciences, Faculty of Mathematics and Natural Sciences, University of Oslo, Oslo, Norway., Paulsen J; Department of Biosciences, Faculty of Mathematics and Natural Sciences, University of Oslo, Oslo, Norway.

المصدر: Chromosome research : an international journal on the molecular, supramolecular and evolutionary aspects of chromosome biology [Chromosome Res] 2024 Aug 10; Vol. 32 (3), pp. 11. Date of Electronic Publication: 2024 Aug 10.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Kluwer Academic Publishers Country of Publication: Netherlands NLM ID: 9313452 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-6849 (Electronic) Linking ISSN: 09673849 NLM ISO Abbreviation: Chromosome Res Subsets: MEDLINE

مواضيع طبية MeSH: Chromosomes* , Molecular Dynamics Simulation*, Polymers/chemistry ; Humans ; Chromatin/genetics ; Interphase

المؤلفون: Tanimoto S; Exploratory Research Center on Life and Living Systems, National Institutes of Natural Sciences, Okazaki 444-8787, Aichi, Japan., Okumura H; Exploratory Research Center on Life and Living Systems, National Institutes of Natural Sciences, Okazaki 444-8787, Aichi, Japan.; National Institutes of Natural Sciences, Institute for Molecular Science, Okazaki 444-8787, Aichi, Japan.; Graduate Institute for Advanced Studies, SOKENDAI, Okazaki 444-8787, Aichi, Japan.

المصدر: ACS chemical neuroscience [ACS Chem Neurosci] 2024 Aug 07; Vol. 15 (15), pp. 2925-2935. Date of Electronic Publication: 2024 Jul 15.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101525337 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7193 (Electronic) Linking ISSN: 19487193 NLM ISO Abbreviation: ACS Chem Neurosci Subsets: MEDLINE

مواضيع طبية MeSH: Peptides*/chemistry , Peptides*/pharmacology , Arginine*/chemistry , Molecular Dynamics Simulation*, Hydrogen Bonding ; Protein Aggregates/drug effects ; Humans ; Protein Aggregation, Pathological/metabolism

المؤلفون: Samajdar R; Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801., Meigooni M; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801., Yang H; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801., Li J; Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801., Liu X; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801., Jackson NE; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801., Mosquera MA; Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717., Tajkhorshid E; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Biochemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Bioengineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801., Schroeder CM; Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.; Department of Bioengineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

المصدر: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2024 Aug 06; Vol. 121 (32), pp. e2403324121. Date of Electronic Publication: 2024 Jul 25.

نوع المنشور: Journal Article

بيانات الدورية: 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

مواضيع طبية MeSH: Peptides*/chemistry , Peptides*/metabolism , Molecular Dynamics Simulation* , Protein Structure, Secondary*, Electron Transport ; Hydrogen Bonding

المؤلفون: Hamsayegan S; Department of Chemistry, University of Birjand, Birjand, Iran., Raissi H; Department of Chemistry, University of Birjand, Birjand, Iran. hraeisi@birjand.ac.ir., Ghahari A; Department of Chemistry, University of Birjand, Birjand, Iran.

المصدر: Scientific reports [Sci Rep] 2024 Aug 05; Vol. 14 (1), pp. 18144. Date of Electronic Publication: 2024 Aug 05.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Metal-Organic Frameworks*/chemistry , Gallium*/chemistry , Food Contamination*/analysis, Phenols/chemistry ; Phenols/analysis ; Benzhydryl Compounds/chemistry ; Benzhydryl Compounds/analysis ; Hydrogen Bonding ; Adsorption ; Flavonoids/chemistry ; Flavonoids/analysis

المؤلفون: Włodarski T; Institute of Structural and Molecular Biology, University College London, Gower Street, London, WC1E 6BT, UK. t.wlodarski@ucl.ac.uk.; Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Pawinskiego 5a, 02-106, Warsaw, Poland. t.wlodarski@ucl.ac.uk., Streit JO; Institute of Structural and Molecular Biology, University College London, Gower Street, London, WC1E 6BT, UK., Mitropoulou A; Institute of Structural and Molecular Biology, University College London, Gower Street, London, WC1E 6BT, UK., Cabrita LD; Institute of Structural and Molecular Biology, University College London, Gower Street, London, WC1E 6BT, UK., Vendruscolo M; Centre for Misfolding Diseases, Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK., Christodoulou J; Institute of Structural and Molecular Biology, University College London, Gower Street, London, WC1E 6BT, UK.; Birkbeck College, University of London, Malet Street, London, WC1E 7HX, UK.

المصدر: Scientific reports [Sci Rep] 2024 Aug 05; Vol. 14 (1), pp. 18149. Date of Electronic Publication: 2024 Aug 05.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

مواضيع طبية MeSH: Cryoelectron Microscopy*/methods , Molecular Dynamics Simulation* , Bayes Theorem*, Ribosomes/ultrastructure ; Ribosomes/chemistry ; Ribosomes/metabolism ; Protein Conformation