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: Gao Q; College of Light Industry, Liaoning University, Shenyang 110036, China; Department of Regional Economic Development, Party School of Liaoning Provincial Party Committee, Shenyang 110161, China., Yang YQ; College of Light Industry, Liaoning University, Shenyang 110036, China., Nie HN; College of Light Industry, Liaoning University, Shenyang 110036, China., Wang BQ; College of Light Industry, Liaoning University, Shenyang 110036, China., Peng X; College of Light Industry, Liaoning University, Shenyang 110036, China., Wang N; College of Light Industry, Liaoning University, Shenyang 110036, China., Li JK; Tianjin Key Laboratory of Postharvest Physiology and Storage of Agricultural Products, National Engineering and Technology Research Center for Preservation of Agricultural Products, Tianjin 300384, China., Rao JJ; Department of Plant Sciences, North Dakota State University, Fargo, ND 58108, USA., Xue YL; College of Light Industry, Liaoning University, Shenyang 110036, China. Electronic address: xueyoulin@lnu.edu.cn.

المصدر: Food chemistry [Food Chem] 2024 Sep 30; Vol. 453, pp. 139581. Date of Electronic Publication: 2024 May 10.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Applied Science Publishers Country of Publication: England NLM ID: 7702639 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-7072 (Electronic) Linking ISSN: 03088146 NLM ISO Abbreviation: Food Chem Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Hydrophobic and Hydrophilic Interactions*, Dioscorea/chemistry ; Emulsions/chemistry ; Plant Proteins/chemistry ; Ultrasonic Waves

المؤلفون: Makhkamov M; Laboratory of Experimental Biophysics, Centre for Advanced Technologies, Universitet 7, 100174, Tashkent, Uzbekistan.; Department of Information Technologies, Tashkent International University of Education, Imom Bukhoriy 6, 100207, Tashkent, Uzbekistan., Baev A; Laboratory of Experimental Biophysics, Centre for Advanced Technologies, Universitet 7, 100174, Tashkent, Uzbekistan., Kurganov E; Stanley Center for Psychiatric Research, Broad Institute of MIT and Harvard, Cambridge, MA, 02142, USA., Razzokov J; Institute of Fundamental and Applied Research, National Research University TIIAME, Kori Niyoziy 39, 100000, Tashkent, Uzbekistan. jrazzokov@gmail.com.; Department of Biotechnology, School of Engineering, Tashkent State Technical University, 100095, Tashkent, Uzbekistan. jrazzokov@gmail.com.; Department of Natural Sciences, Shakhrisabz State Pedagogical Institute, Shakhrisabz Street 10, 181301, Kashkadarya, Uzbekistan. jrazzokov@gmail.com.

المصدر: Scientific reports [Sci Rep] 2024 Sep 27; Vol. 14 (1), pp. 22246. Date of Electronic Publication: 2024 Sep 27.

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: Amyloid beta-Peptides*/metabolism , Amyloid beta-Peptides*/genetics , Amyloid beta-Peptides*/chemistry , Molecular Dynamics Simulation* , Mutation* , Alzheimer Disease*/genetics , Alzheimer Disease*/metabolism , Alzheimer Disease*/pathology , Electricity*, Humans ; Peptide Fragments/chemistry ; Peptide Fragments/genetics ; Peptide Fragments/metabolism ; Computer Simulation ; Amyloid/chemistry ; Amyloid/metabolism

المؤلفون: Deshpande P; TCS Research, Tata Research Development & Design Centre (TRDDC), Pune, 411028, India. parijat.deshpande@tcs.com.; Centre for Research in Nanotechnology & Science (CRNTS), IIT Bombay, Mumbai, 400076, India. parijat.deshpande@tcs.com., De D; TCS Research, Tata Research Development & Design Centre (TRDDC), Pune, 411028, India., Badhe Y; TCS Research, Tata Research Development & Design Centre (TRDDC), Pune, 411028, India., Tallur S; Department of Electrical Engineering, IIT Bombay, Mumbai, 400076, India., Paul D; Department of Biosciences and Bioengineering, IIT Bombay, Mumbai, 400076, India., Rai B; TCS Research, Tata Research Development & Design Centre (TRDDC), Pune, 411028, India.

المصدر: Scientific reports [Sci Rep] 2024 Sep 27; Vol. 14 (1), pp. 22325. Date of Electronic Publication: 2024 Sep 27.

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: Hydrocortisone*/metabolism , Hydrocortisone*/chemistry , Peptides*/chemistry , Peptides*/metabolism , Molecular Dynamics Simulation* , Molecular Docking Simulation*, Humans ; Biosensing Techniques/methods ; Computer Simulation ; Protein Binding ; Sweat/chemistry ; Sweat/metabolism ; Binding Sites ; Models, Molecular

المؤلفون: Magni A; Department of Chemistry, University of Pavia, 27100, Pavia, Italy., Sciva C; Department of Chemistry, University of Pavia, 27100, Pavia, Italy.; Institute of Chemical Sciences and Technologies (SCITEC), Italian National Research Council (CNR), 20131, Milano, Italy., Castelli M; Department of Chemistry, University of Pavia, 27100, Pavia, Italy., Digwal CS; Chemical Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Rodina A; Chemical Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Sharma S; Chemical Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Ochiana S; Chemical Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Patel HJ; Chemical Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Shah S; Chemical Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Chiosis G; Chemical Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA.; Department of Medicine, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Moroni E; Institute of Chemical Sciences and Technologies (SCITEC), Italian National Research Council (CNR), 20131, Milano, Italy., Colombo G; Department of Chemistry, University of Pavia, 27100, Pavia, Italy.

المصدر: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Sep 25; Vol. 30 (54), pp. e202401957. Date of Electronic Publication: 2024 Sep 09.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 9513783 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3765 (Electronic) Linking ISSN: 09476539 NLM ISO Abbreviation: Chemistry Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Protein Conformation*, Glycosylation ; Ligands ; Humans ; Binding Sites ; Protein Processing, Post-Translational ; Quantitative Structure-Activity Relationship ; Small Molecule Libraries/chemistry ; Small Molecule Libraries/pharmacology ; Membrane Glycoproteins/chemistry ; Membrane Glycoproteins/metabolism

المؤلفون: Trujillo P; Department of Physics, Faculty of Exact and Natural Sciences, University of Buenos Aires, Buenos Aires, Argentina.; CONICET-University of Buenos Aires, Physics Institute of Buenos Aires (IFIBA), Buenos Aires, Argentina., Garavaglia P; National Institute of Parasitology 'Dr. Mario Fatala Chaben' ANLIS 'Dr. Carlos G. Malbrán', Buenos Aires, Argentina., Alvarez G; School of Science and Technology, National University of San Martín (UNSAM), ICIFI, CONICET, San Martín, Argentina., Aduviri S; Department of Physics, Faculty of Exact and Natural Sciences, University of Buenos Aires, Buenos Aires, Argentina.; CONICET-University of Buenos Aires, Physics Institute of Buenos Aires (IFIBA), Buenos Aires, Argentina., Domene C; Department of Chemistry, University of Bath, 1 South Bldg, Claverton Down, Bath, BA27AY, UK., Cannata J; Institute for Biotechnological Research (IIB-INTECH) 'Dr. Rodolfo A. Ugalde', National University of General San Martín-CONICET, San Martín, Argentina., Asciutto EK; School of Science and Technology, National University of San Martín (UNSAM), ICIFI, CONICET, San Martín, Argentina., García GA; National Institute of Parasitology 'Dr. Mario Fatala Chaben' ANLIS 'Dr. Carlos G. Malbrán', Buenos Aires, Argentina., Pickholz M; Department of Physics, Faculty of Exact and Natural Sciences, University of Buenos Aires, Buenos Aires, Argentina. monicapickholz2@gmail.com.; CONICET-University of Buenos Aires, Physics Institute of Buenos Aires (IFIBA), Buenos Aires, Argentina. monicapickholz2@gmail.com.

المصدر: Journal of molecular modeling [J Mol Model] 2024 Sep 24; Vol. 30 (10), pp. 346. Date of Electronic Publication: 2024 Sep 24.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE

مواضيع طبية MeSH: Trypanosoma cruzi*/enzymology , Molecular Dynamics Simulation* , Aldo-Keto Reductases*/chemistry , Aldo-Keto Reductases*/metabolism, Protein Multimerization ; Protozoan Proteins/chemistry ; Protozoan Proteins/metabolism

المؤلفون: Ali AE; MedChem.fi, Institute of Biomedicine, Integrative Physiology and Pharmacology, University of Turku, FI-20014 Turku, Finland.; InFLAMES Research Flagship, University of Turku, 20014 Turku, Finland., Li LL; Neuronal Signalling Laboratory and Turku Screening Unit, Turku Bioscience Centre, University of Turku and Åbo Akademi University, Turku, Finland., Courtney MJ; Neuronal Signalling Laboratory and Turku Screening Unit, Turku Bioscience Centre, University of Turku and Åbo Akademi University, Turku, Finland., Pentikäinen OT; MedChem.fi, Institute of Biomedicine, Integrative Physiology and Pharmacology, University of Turku, FI-20014 Turku, Finland.; InFLAMES Research Flagship, University of Turku, 20014 Turku, Finland., Postila PA; MedChem.fi, Institute of Biomedicine, Integrative Physiology and Pharmacology, University of Turku, FI-20014 Turku, Finland.; InFLAMES Research Flagship, University of Turku, 20014 Turku, Finland.

المصدر: Briefings in bioinformatics [Brief Bioinform] 2024 Sep 23; Vol. 25 (6).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN: 1477-4054 (Electronic) Linking ISSN: 14675463 NLM ISO Abbreviation: Brief Bioinform Subsets: MEDLINE

مواضيع طبية MeSH: Mutation, Missense* , Molecular Dynamics Simulation* , ras GTPase-Activating Proteins*/genetics , ras GTPase-Activating Proteins*/chemistry , ras GTPase-Activating Proteins*/metabolism, Humans ; Protein Folding ; Structure-Activity Relationship

المؤلفون: Manu P; Department of Chemistry Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.; Kumasi Centre for Collaborative Research in Tropical Medicine Kwame Nkrumah University of Science and Technology, Kumasi, Ghana., Nketia PB; Department of Chemistry Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.; Kumasi Centre for Collaborative Research in Tropical Medicine Kwame Nkrumah University of Science and Technology, Kumasi, Ghana., Osei-Poku P; Kumasi Centre for Collaborative Research in Tropical Medicine Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.; Department of Biochemistry and Biotechnology Kwame Nkrumah University of Science and Technology, Kumasi, Ghana., Kwarteng A; Kumasi Centre for Collaborative Research in Tropical Medicine Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.; Department of Biochemistry and Biotechnology Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.

المصدر: BioMed research international [Biomed Res Int] 2024 Sep 18; Vol. 2024, pp. 8843954. Date of Electronic Publication: 2024 Sep 18 (Print Publication: 2024).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Hindawi Pub. Co Country of Publication: United States NLM ID: 101600173 Publication Model: eCollection Cited Medium: Internet ISSN: 2314-6141 (Electronic) NLM ISO Abbreviation: Biomed Res Int Subsets: MEDLINE

مواضيع طبية MeSH: Phenazines*/pharmacology , Phenazines*/metabolism , Staphylococcus aureus*/drug effects , Molecular Dynamics Simulation* , Bacterial Proteins*/metabolism , Bacterial Proteins*/chemistry , Bacterial Proteins*/genetics , Biofilms*/drug effects , Biofilms*/growth & development , Molecular Docking Simulation*, Mutagenesis ; Protein Domains ; Anti-Bacterial Agents/pharmacology ; Protein Binding

المؤلفون: Peesapati S; Department of Chemistry, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Kapra Mandal, Hyderabad, Telangana 500078, India., Jagannathareddy DK; Department of Chemistry, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Kapra Mandal, Hyderabad, Telangana 500078, India., Roy D; Department of Chemistry, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Jawahar Nagar, Kapra Mandal, Hyderabad, Telangana 500078, India.

المصدر: ACS applied bio materials [ACS Appl Bio Mater] 2024 Sep 16; Vol. 7 (9), pp. 6114-6126. Date of Electronic Publication: 2024 Aug 30.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: ACS Publications Country of Publication: United States NLM ID: 101729147 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2576-6422 (Electronic) Linking ISSN: 25766422 NLM ISO Abbreviation: ACS Appl Bio Mater Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Dynamics Simulation* , Polysaccharides*/chemistry, Materials Testing ; Biocompatible Materials/chemistry ; Stress, Mechanical ; Particle Size

المؤلفون: Zheng P; Key Laboratory of Environmental Remediation and Ecological Health, Ministry of Industry and Information Technology, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China., Li W; CAS Key Laboratory of Urban Pollutant Conversion, Department of Environmental Science and Engineering, University of Science and Technology of China, Hefei 230026, China., Li Y; Key Laboratory of Environmental Remediation and Ecological Health, Ministry of Industry and Information Technology, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China. Electronic address: liyan0921@njust.edu.cn., Cheng Y; Key Laboratory of Environmental Remediation and Ecological Health, Ministry of Industry and Information Technology, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China., Wang J; Key Laboratory of Environmental Remediation and Ecological Health, Ministry of Industry and Information Technology, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China., Mu Y; CAS Key Laboratory of Urban Pollutant Conversion, Department of Environmental Science and Engineering, University of Science and Technology of China, Hefei 230026, China., Shen J; Key Laboratory of Environmental Remediation and Ecological Health, Ministry of Industry and Information Technology, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China. Electronic address: shenjinyou@mail.njust.edu.cn.

المصدر: Water research [Water Res] 2024 Sep 15; Vol. 262, pp. 122090. Date of Electronic Publication: 2024 Jul 14.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Pergamon Press Country of Publication: England NLM ID: 0105072 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-2448 (Electronic) Linking ISSN: 00431354 NLM ISO Abbreviation: Water Res Subsets: MEDLINE

مواضيع طبية MeSH: Chlorophenols*/metabolism , Nitrification* , Molecular Dynamics Simulation* , Biofilms* , Biotransformation*, Oxidoreductases/metabolism ; Biodegradation, Environmental