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Tytuł :
In Silico Mutagenesis-Based Remodelling of SARS-CoV-1 Peptide (ATLQAIAS) to Inhibit SARS-CoV-2: Structural-Dynamics and Free Energy Calculations.
Autorzy :
Khan A; Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, People's Republic of China.
Umbreen S; Department of Botany, University of Okara, Okara, Punjab, Pakistan.
Hameed A; Department of Botany, University of Azad Jammu & Kashmir, Muzaffarabad, Azad Jammu & Kashmir, Pakistan.
Fatima R; Department of Chemistry, Bahauddin Zakariya University, Multan, Pakistan.
Zahoor U; Department of Botany, Women University, Bagh, Azad Jammu & Kashmir, Pakistan.
Babar Z; Center for Viticulture and Enology, School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai, 200240, China.
Waseem M; Faculty of Rehabilitation and Allied Health Science, Riphah International University, Islamabad, Pakistan.
Hussain Z; Center for Biotechnology and Microbiology, University of Swat, Swat, Khyber Pakhtunkhwa, Pakistan.
Rizwan M; Center for Biotechnology and Microbiology, University of Swat, Swat, Khyber Pakhtunkhwa, Pakistan.
Zaman N; Center for Biotechnology and Microbiology, University of Swat, Swat, Khyber Pakhtunkhwa, Pakistan.
Ali S; Center for Biotechnology and Microbiology, University of Swat, Swat, Khyber Pakhtunkhwa, Pakistan.
Suleman M; Center for Biotechnology and Microbiology, University of Swat, Swat, Khyber Pakhtunkhwa, Pakistan.
Shah A; Department of Biotechnology, Shaheed Benazir Bhutto University, Sheringal, Dir, Khyber Pakhtunkhwa, Pakistan.
Ali L; Department of Biological Sciences, National University of Medical Sciences (NUMS), Rawalpindi, Pakistan.
Ali SS; Center for Biotechnology and Microbiology, University of Swat, Swat, Khyber Pakhtunkhwa, Pakistan.
Wei DQ; Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, People's Republic of China. .; State Key Laboratory of Microbial Metabolism, Shanghai-Islamabad-Belgrade Joint Innovation Center On Antibacterial Resistances, Joint Laboratory of International Cooperation in Metabolic and Developmental Sciences, Ministry of Education and School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200030, People's Republic of China. .; Peng Cheng Laboratory, Vanke Cloud City Phase I Building 8, Xili Street, Nashan District, Shenzhen, Guangdong, 518055, People's Republic of China. .
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Źródło :
Interdisciplinary sciences, computational life sciences [Interdiscip Sci] 2021 Sep; Vol. 13 (3), pp. 521-534. Date of Electronic Publication: 2021 Jul 29.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Molecular Dynamics Simulation*
Mutagenesis*
SARS Virus*/chemistry
SARS Virus*/genetics
Coronavirus 3C Proteases/*antagonists & inhibitors
Peptides/*chemistry
Peptides/*pharmacology
SARS-CoV-2/*drug effects
Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; COVID-19/virology ; Humans ; Molecular Docking Simulation ; Peptides/genetics ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; Protease Inhibitors/therapeutic use ; SARS-CoV-2/enzymology ; Thermodynamics
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Identification of a new class of potent aldose reductase inhibitors: Design, microwave-assisted synthesis, in vitro and in silico evaluation of 2-pyrazolines.
Autorzy :
Sever B; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470, Eskişehir, Turkey.
Altıntop MD; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470, Eskişehir, Turkey. Electronic address: .
Demir Y; Department of Pharmacy Services, Nihat Delibalta Göle Vocational High School, Ardahan University, 75700, Ardahan, Turkey.
Yılmaz N; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470, Eskişehir, Turkey.
Akalın Çiftçi G; Department of Biochemistry, Faculty of Pharmacy, Anadolu University, 26470, Eskişehir, Turkey.
Beydemir Ş; Department of Biochemistry, Faculty of Pharmacy, Anadolu University, 26470, Eskişehir, Turkey; The Rectorate of Bilecik Şeyh Edebali University, 11230, Bilecik, Turkey.
Özdemir A; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470, Eskişehir, Turkey.
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Źródło :
Chemico-biological interactions [Chem Biol Interact] 2021 Aug 25; Vol. 345, pp. 109576. Date of Electronic Publication: 2021 Jul 09.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Drug Design*
Microwaves*
Aldehyde Reductase/*antagonists & inhibitors
Pyrazoles/*chemical synthesis
Pyrazoles/*pharmacology
Aldehyde Reductase/chemistry ; Aldehyde Reductase/metabolism ; Chemistry Techniques, Synthetic ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/metabolism ; Enzyme Inhibitors/pharmacology ; Molecular Docking Simulation ; Protein Conformation ; Pyrazoles/chemistry ; Pyrazoles/metabolism
Czasopismo naukowe
Tytuł :
In silico interactions of statins with cell death-inducing DNA fragmentation factor-like effector A (CIDEA).
Autorzy :
Barreto GE; Department of Biological Sciences, University of Limerick, Limerick, Ireland; Health Research Institute, University of Limerick, Limerick, Ireland. Electronic address: .
Gonzalez J; Departamento de Nutrición y Bioquímica, Pontificia Universidad Javeriana, Bogotá D.C., Colombia.
Reiner Ž; Department of Internal Medicine, University Hospital Centre Zagreb, Zagreb, Croatia.
Jamialahmadi T; Department of Food Science and Technology, Quchan Branch, Islamic Azad University, Quchan, Iran; Department of Nutrition, Faculty of Medicine, Mashhad University of Medical Sciences, Mashhad, Iran.
Echeverria V; Laboratorio de Neurobiología, Facultad de Ciencias de la Salud, Universidad San Sebastián, Concepción, Chile.
Ashraf GM; King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Saudi Arabia.
Sahebkar A; Biotechnology Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran; Applied Biomedical Research Center, Mashhad University of Medical Sciences, Mashhad, Iran; School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran.
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Źródło :
Chemico-biological interactions [Chem Biol Interact] 2021 Aug 25; Vol. 345, pp. 109528. Date of Electronic Publication: 2021 May 20.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Apoptosis Regulatory Proteins/*metabolism
Cell Death/*drug effects
Hydroxymethylglutaryl-CoA Reductase Inhibitors/*metabolism
Hydroxymethylglutaryl-CoA Reductase Inhibitors/*pharmacology
Apoptosis Regulatory Proteins/chemistry ; Apoptosis Regulatory Proteins/genetics ; Humans ; Molecular Docking Simulation ; Point Mutation ; Protein Binding ; Protein Conformation
Czasopismo naukowe
Tytuł :
Chlorine isotope analysis of polychlorinated organic pollutants using gas chromatography-high resolution mass spectrometry and evaluation of isotope ratio calculation schemes by experiment and numerical simulation.
Autorzy :
Tang C; Laboratory of Advanced Analytical Chemistry and Detection Technology, Research Center for Eco-Environmental Engineering, Dongguan University of Technology, Dongguan 523808, China; State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China. Electronic address: .
Tan J; Guangzhou Quality Supervision and Testing Institute, Guangzhou 510110, China.
Tang C; The Third Affiliated Hospital of Sun Yat-sen University, Lingnan Hospital, Guangzhou 510630, China.
Liu H; Guangzhou Center for Disease Control and Prevention, Guangzhou 510440, China.
Zhang P; Guangzhou Quality Supervision and Testing Institute, Guangzhou 510110, China.
Liu D; Guangzhou Quality Supervision and Testing Institute, Guangzhou 510110, China.
Peng X; State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China. Electronic address: .
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Źródło :
Journal of chromatography. A [J Chromatogr A] 2021 Aug 16; Vol. 1651, pp. 462311. Date of Electronic Publication: 2021 Jun 04.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Halogenation*
Chlorine/*analysis
Environmental Pollutants/*analysis
Gas Chromatography-Mass Spectrometry/*methods
Organic Chemicals/*analysis
Chemical Fractionation ; Indicators and Reagents ; Isotopes ; Numerical Analysis, Computer-Assisted ; Plastics/chemistry ; Reference Standards ; Trichloroethylene/analysis ; Trichloroethylene/chemistry
Czasopismo naukowe
Tytuł :
A numerical analysis of skin-PPE interaction to prevent facial tissue injury.
Autorzy :
Jobanputra RD; Tribology Group, Department of Mechanical Engineering, Imperial College London, London, UK. .
Hayes J; Tribology Group, Department of Mechanical Engineering, Imperial College London, London, UK.
Royyuru S; Tribology Group, Department of Mechanical Engineering, Imperial College London, London, UK.
Masen MA; Tribology Group, Department of Mechanical Engineering, Imperial College London, London, UK.
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Źródło :
Scientific reports [Sci Rep] 2021 Aug 10; Vol. 11 (1), pp. 16248. Date of Electronic Publication: 2021 Aug 10.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computer Simulation*
Masks/*adverse effects
Skin Diseases/*prevention & control
Face/anatomy & histology ; Finite Element Analysis ; Friction ; Humans ; Masks/standards ; Skin Diseases/etiology ; Skin Physiological Phenomena ; User-Centered Design
Czasopismo naukowe
Tytuł :
In Silico Identification of Tripeptides as Lead Compounds for the Design of KOR Ligands.
Autorzy :
Stefanucci A; Department of Pharmacy, University G. d'Annunzio Chieti, Via dei Vestini 31, 66100 Chieti, Italy.
Iobbi V; Department of Pharmacy (DIFAR), University of Genova, 16128 Genova, Italy.
Della Valle A; Department of Pharmacy, University G. d'Annunzio Chieti, Via dei Vestini 31, 66100 Chieti, Italy.
Scioli G; Department of Pharmacy, University G. d'Annunzio Chieti, Via dei Vestini 31, 66100 Chieti, Italy.
Pieretti S; Centro Nazionale Ricerca e Valutazione Preclinica e Clinica dei Farmaci, Istituto Superiore di Sanità, Viale Regina Elena 299, 00161 Rome, Italy.
Minosi P; Centro Nazionale Ricerca e Valutazione Preclinica e Clinica dei Farmaci, Istituto Superiore di Sanità, Viale Regina Elena 299, 00161 Rome, Italy.
Mirzaie S; Advanced Pharmaceutics and Drug Delivery Laboratory, Leslie L. Dan Faculty of Pharmacy, University of Toronto, 27 King's College Circle, Toronto, ON M5S 1A1, Canada.
Novellino E; NGN Healthcare, Via Nazionale Torrette, 207, 83013 Mercogliano, Italy.
Mollica A; Department of Pharmacy, University G. d'Annunzio Chieti, Via dei Vestini 31, 66100 Chieti, Italy.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Aug 06; Vol. 26 (16). Date of Electronic Publication: 2021 Aug 06.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Drug Design*
Oligopeptides/*chemistry
Oligopeptides/*metabolism
Receptors, Opioid, kappa/*metabolism
Ligands ; Molecular Dynamics Simulation ; Protein Conformation ; Receptors, Opioid, kappa/chemistry
Czasopismo naukowe
Tytuł :
Hybrid Models for the simulation and prediction of chromatographic processes for protein capture.
Autorzy :
Narayanan H; Institute of Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
Seidler T; Institute of Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
Luna MF; Institute of Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
Sokolov M; DataHow AG, Zurich, Switzerland.
Morbidelli M; Dipartimento di Chimica, Materiali e Ingegneria Chimica, Giulio Natta, Politecnico di Milano, Italy.
Butté A; DataHow AG, Zurich, Switzerland. Electronic address: .
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Źródło :
Journal of chromatography. A [J Chromatogr A] 2021 Aug 02; Vol. 1650, pp. 462248. Date of Electronic Publication: 2021 May 13.
Typ publikacji :
Journal Article
MeSH Terms :
Chemistry Techniques, Analytical*/methods
Chromatography*
Computer Simulation*
Neural Networks, Computer*
Proteins*/isolation & purification
Adsorption ; Kinetics
Czasopismo naukowe
Tytuł :
A novel approach to 3D modelling ground-penetrating radar (GPR) data - A case study of a cemetery and applications for criminal investigation.
Autorzy :
Kelly TB; Basin and Reservoir Laboratory, Department of Earth Sciences, Dalhousie University, 1355 Oxford Street, 3rd Floor Life Sciences Centre (Biology/Earth Sciences Wing), Halifax, Nova Scotia B3H 4R2, Canada.
Angel MN; Basin and Reservoir Laboratory, Department of Earth Sciences, Dalhousie University, 1355 Oxford Street, 3rd Floor Life Sciences Centre (Biology/Earth Sciences Wing), Halifax, Nova Scotia B3H 4R2, Canada.
O'Connor DE; Basin and Reservoir Laboratory, Department of Earth Sciences, Dalhousie University, 1355 Oxford Street, 3rd Floor Life Sciences Centre (Biology/Earth Sciences Wing), Halifax, Nova Scotia B3H 4R2, Canada; North Africa Research Group, Department of Earth and Environmental Sciences, The University of Manchester, Oxford Road, Williamson Building, Manchester, M13 9PL United Kingdom.
Huff CC; Basin and Reservoir Laboratory, Department of Earth Sciences, Dalhousie University, 1355 Oxford Street, 3rd Floor Life Sciences Centre (Biology/Earth Sciences Wing), Halifax, Nova Scotia B3H 4R2, Canada.
Morris LE; Basin and Reservoir Laboratory, Department of Earth Sciences, Dalhousie University, 1355 Oxford Street, 3rd Floor Life Sciences Centre (Biology/Earth Sciences Wing), Halifax, Nova Scotia B3H 4R2, Canada.
Wach GD; Basin and Reservoir Laboratory, Department of Earth Sciences, Dalhousie University, 1355 Oxford Street, 3rd Floor Life Sciences Centre (Biology/Earth Sciences Wing), Halifax, Nova Scotia B3H 4R2, Canada. Electronic address: .
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Źródło :
Forensic science international [Forensic Sci Int] 2021 Aug; Vol. 325, pp. 110882. Date of Electronic Publication: 2021 Jun 22.
Typ publikacji :
Case Reports; Historical Article
MeSH Terms :
Burial*
Computer Simulation*
Radar*
Forensic Sciences/*methods
Cemeteries ; Funeral Rites/history ; Geological Phenomena ; History, 19th Century ; History, 20th Century ; Humans ; Software
Raport
Tytuł :
Sex-Specific Classification of Drug-Induced Torsade de Pointes Susceptibility Using Cardiac Simulations and Machine Learning.
Autorzy :
Fogli Iseppe A; Department of Pharmacology, University of California, Davis, California, USA.
Ni H; Department of Pharmacology, University of California, Davis, California, USA.
Zhu S; Department of Pharmacology, University of California, Davis, California, USA.
Zhang X; Department of Pharmacology, University of California, Davis, California, USA.
Coppini R; Department of Neuroscience, Psychology, Drug Sciences and Child Health (NeuroFarBa), University of Florence, Florence, Italy.
Yang PC; Department of Physiology and Membrane Biology, University of California, Davis, California, USA.
Srivatsa U; Department of Internal Medicine, University of California, Davis, California, USA.
Clancy CE; Department of Pharmacology, University of California, Davis, California, USA.; Department of Physiology and Membrane Biology, University of California, Davis, California, USA.
Edwards AG; Department of Pharmacology, University of California, Davis, California, USA.
Morotti S; Department of Pharmacology, University of California, Davis, California, USA.
Grandi E; Department of Pharmacology, University of California, Davis, California, USA.
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Źródło :
Clinical pharmacology and therapeutics [Clin Pharmacol Ther] 2021 Aug; Vol. 110 (2), pp. 380-391. Date of Electronic Publication: 2021 Apr 19.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms :
Computer Simulation*
Machine Learning*
Torsades de Pointes/*chemically induced
Calcium Isotopes/metabolism ; Female ; Humans ; Male ; Models, Biological ; Myocytes, Cardiac/drug effects ; Risk Assessment ; Risk Factors ; Sex Factors
Czasopismo naukowe
Tytuł :
A multidimensional computational exploration of congenital myasthenic syndrome causing mutations in human choline acetyltransferase.
Autorzy :
Janežič M; Laboratory for Structural Bioinformatics, Center for Biosystems Dynamics Research, RIKEN, Yokohama, Kanagawa, Japan.; Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Chiba, Japan.
Dileep KV; Laboratory for Structural Bioinformatics, Center for Biosystems Dynamics Research, RIKEN, Yokohama, Kanagawa, Japan.
Zhang KYJ; Laboratory for Structural Bioinformatics, Center for Biosystems Dynamics Research, RIKEN, Yokohama, Kanagawa, Japan.; Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Chiba, Japan.
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Źródło :
Journal of cellular biochemistry [J Cell Biochem] 2021 Aug; Vol. 122 (8), pp. 787-800. Date of Electronic Publication: 2021 Mar 01.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Mutation*
Acetylcholinesterase/*chemistry
Myasthenic Syndromes, Congenital/*genetics
Acetylcholinesterase/genetics ; GPI-Linked Proteins/chemistry ; GPI-Linked Proteins/genetics ; Humans ; Protein Structure, Secondary
Czasopismo naukowe
Tytuł :
Refining in vitro and in silico neurotoxicity approaches by accounting for interspecies and interindividual differences in toxicodynamics.
Autorzy :
Kasteel EEJ; Toxicology Division, Institute for Risk Assessment Sciences (IRAS), Faculty of Veterinary Medicine, Utrecht University, Utrecht, The Netherlands.
Westerink RHS; Toxicology Division, Institute for Risk Assessment Sciences (IRAS), Faculty of Veterinary Medicine, Utrecht University, Utrecht, The Netherlands.
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Źródło :
Expert opinion on drug metabolism & toxicology [Expert Opin Drug Metab Toxicol] 2021 Aug; Vol. 17 (8), pp. 1007-1017. Date of Electronic Publication: 2021 Feb 14.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Computer Simulation*
Neurotoxicity Syndromes/*etiology
Risk Assessment/*methods
Animals ; Humans ; In Vitro Techniques/methods ; Induced Pluripotent Stem Cells/cytology ; Species Specificity ; Uncertainty
Czasopismo naukowe
Tytuł :
Torrents of torment: turbulence as a mechanism of pulsatile tinnitus secondary to venous stenosis revealed by high-fidelity computational fluid dynamics.
Autorzy :
Pereira VM; Division of Neuroradiology, Department of Medical Imaging, Toronto Western Hospital, Toronto, Ontario, Canada .; Division of Neurosurgery, Department of Surgery, Toronto Western Hospital, Toronto, Ontario, Canada.
Cancelliere NM; Division of Neuroradiology, Department of Medical Imaging, Toronto Western Hospital, Toronto, Ontario, Canada.
Najafi M; Department of Mechanical & Industrial Engineering, University of Toronto Faculty of Applied Science and Engineering, Toronto, Ontario, Canada.
MacDonald D; Department of Mechanical & Industrial Engineering, University of Toronto Faculty of Applied Science and Engineering, Toronto, Ontario, Canada.
Natarajan T; Department of Mechanical & Industrial Engineering, University of Toronto Faculty of Applied Science and Engineering, Toronto, Ontario, Canada.
Radovanovic I; Division of Neurosurgery, Department of Surgery, Toronto Western Hospital, Toronto, Ontario, Canada.
Krings T; Division of Neuroradiology, Department of Medical Imaging, Toronto Western Hospital, Toronto, Ontario, Canada.; Division of Neurosurgery, Department of Surgery, Toronto Western Hospital, Toronto, Ontario, Canada.
Rutka J; Department of Otolaryngology-Head & Neck Surgery, University Health Network, Toronto, Ontario, Canada.
Nicholson P; Division of Neuroradiology, Department of Medical Imaging, Toronto Western Hospital, Toronto, Ontario, Canada.
Steinman DA; Mechanical & Industrial Engineering, University of Toronto, Toronto, Ontario, Canada.
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Źródło :
Journal of neurointerventional surgery [J Neurointerv Surg] 2021 Aug; Vol. 13 (8), pp. 732-737. Date of Electronic Publication: 2020 Nov 20.
Typ publikacji :
Case Reports; Journal Article
MeSH Terms :
Computer Simulation*
Hemodynamics*
Imaging, Three-Dimensional*
Stents*
Tinnitus*/etiology
Tinnitus*/physiopathology
Tinnitus*/surgery
Transverse Sinuses*/pathology
Transverse Sinuses*/surgery
Vascular Surgical Procedures*/instrumentation
Vascular Surgical Procedures*/methods
Cerebrovascular Disorders/diagnosis ; Cerebrovascular Disorders/etiology ; Cerebrovascular Disorders/surgery ; Constriction, Pathologic/complications ; Constriction, Pathologic/physiopathology ; Constriction, Pathologic/surgery ; Humans ; Magnetic Resonance Angiography/methods ; Male ; Middle Aged ; Phlebography/methods ; Treatment Outcome
Czasopismo naukowe
Tytuł :
In-silico analysis of Covid-19 genome sequences of Indian origin: Impact of mutations in identification of SARS-Co-V2.
Autorzy :
Mani K; PSG Center for Molecular Medicine & Therapeutics, PSG Institute of Medical Sciences and Research, Coimbatore, Tamil Nadu, 641 004, India; PSG Centre for Genetics and Molecular Biology, Off Avinashi Road, Peelamedu, Coimbatore, Tamil Nadu, 641 004, India.
Thirumalmuthu K; Lipid and Nutrition Laboratory, Department of Lipid Science, Council of Scientific and Industrial Research-Central Food Technological Research Institute, Mysuru, India.
Kathiresan DS; PSG Center for Molecular Medicine & Therapeutics, PSG Institute of Medical Sciences and Research, Coimbatore, Tamil Nadu, 641 004, India; PSG Centre for Genetics and Molecular Biology, Off Avinashi Road, Peelamedu, Coimbatore, Tamil Nadu, 641 004, India.
Ramalingam S; PSG Center for Molecular Medicine & Therapeutics, PSG Institute of Medical Sciences and Research, Coimbatore, Tamil Nadu, 641 004, India; PSG Centre for Genetics and Molecular Biology, Off Avinashi Road, Peelamedu, Coimbatore, Tamil Nadu, 641 004, India; Department of Community Medicine, PSG Institute of Medical Sciences and Research, 641004, Coimbatore, Tamil Nadu, India.
Sankaran R; PSG Center for Molecular Medicine & Therapeutics, PSG Institute of Medical Sciences and Research, Coimbatore, Tamil Nadu, 641 004, India; PSG Centre for Genetics and Molecular Biology, Off Avinashi Road, Peelamedu, Coimbatore, Tamil Nadu, 641 004, India; Department of Pharmacology, PSG Institute of Medical Sciences and Research, 641 004, Coimbatore, Tamil Nadu, India.
Jeyaraj S; PSG Center for Molecular Medicine & Therapeutics, PSG Institute of Medical Sciences and Research, Coimbatore, Tamil Nadu, 641 004, India; PSG Centre for Genetics and Molecular Biology, Off Avinashi Road, Peelamedu, Coimbatore, Tamil Nadu, 641 004, India. Electronic address: .
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Źródło :
Molecular and cellular probes [Mol Cell Probes] 2021 Aug; Vol. 58, pp. 101748. Date of Electronic Publication: 2021 Jun 16.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computer Simulation*
Mutation*
COVID-19/*diagnosis
Genome, Viral/*genetics
RNA, Viral/*genetics
SARS-CoV-2/*genetics
COVID-19/epidemiology ; COVID-19/virology ; DNA Primers/genetics ; DNA Probes/genetics ; Disease Outbreaks ; Humans ; India/epidemiology ; Open Reading Frames/genetics ; Real-Time Polymerase Chain Reaction/methods ; Reproducibility of Results ; SARS-CoV-2/physiology ; Sensitivity and Specificity
Czasopismo naukowe
Tytuł :
Multimodal Cardiopulmonary Bypass Skills Assessment Within a High-Fidelity Simulation Environment.
Autorzy :
Hermsen JL; Division of Cardiothoracic Surgery, Department of Surgery, School of Medicine and Public Health, University of Wisconsin-Madison, Madison, Wisconsin. Electronic address: .
Mohamadipanah H; Department of Surgery, Stanford University School of Medicine, Stanford, California.
Yang S; Department of Surgery, Stanford University School of Medicine, Stanford, California.
Wise B; Department of Surgery, Stanford University School of Medicine, Stanford, California.
Fiedler A; Division of Cardiothoracic Surgery, Department of Surgery, School of Medicine and Public Health, University of Wisconsin-Madison, Madison, Wisconsin.
DiMusto P; Division of Vascular Surgery, Department of Surgery, School of Medicine and Public Health, University of Wisconsin-Madison, Madison, Wisconsin.
Pugh C; Department of Surgery, Stanford University School of Medicine, Stanford, California.
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Źródło :
The Annals of thoracic surgery [Ann Thorac Surg] 2021 Aug; Vol. 112 (2), pp. 652-660. Date of Electronic Publication: 2020 Sep 21.
Typ publikacji :
Journal Article
MeSH Terms :
Clinical Competence*
Computer Simulation*
Cardiopulmonary Bypass/*education
Education, Medical, Graduate/*methods
High Fidelity Simulation Training/*methods
Internship and Residency/*methods
Surgeons/*education
Humans
Czasopismo naukowe
Tytuł :
An in-depth quantitative analysis of wind turbine blade tip wake flow based on the lattice Boltzmann method.
Autorzy :
Wu W; School of Mechanical and Power Engineering, Chongqing University of Science and Technology, Chongqing, China.; Xinjiang Branch, Chinese Academy of Science, Ürümqi, China.
Liu X; Xinjiang Branch, Chinese Academy of Science, Ürümqi, China. .; Yinchuan College, China University of Mining and Technology, Yinchuan, China. .
Dai Y; School of Mechanical Engineering, Shanghai Dianji University, Shanghai, China.
Li Q; Yinchuan College, China University of Mining and Technology, Yinchuan, China.
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Źródło :
Environmental science and pollution research international [Environ Sci Pollut Res Int] 2021 Aug; Vol. 28 (30), pp. 40103-40115. Date of Electronic Publication: 2020 Jun 06.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Czasopismo naukowe
Tytuł :
Toward regulatory acceptance and improving the prediction confidence of in silico approaches: a case study of genotoxicity.
Autorzy :
Tcheremenskaia O; Environmental and Health Department, Istituto Superiore Di Sanità (ISS), Rome, Italy, Rome, Italy.
Benigni R; Alpha-Pretox (www.alpha-pretox.com), Rome, Italy.
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Źródło :
Expert opinion on drug metabolism & toxicology [Expert Opin Drug Metab Toxicol] 2021 Aug; Vol. 17 (8), pp. 987-1005. Date of Electronic Publication: 2021 Jun 21.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Computer Simulation*
Mutagenicity Tests/*methods
Mutagens/*toxicity
Animal Testing Alternatives/methods ; Animals ; Databases, Factual ; Humans ; Quantitative Structure-Activity Relationship ; Reproducibility of Results
Czasopismo naukowe
Tytuł :
Planning acetabular fracture reduction using a patient-specific biomechanical model: a prospective and comparative clinical study.
Autorzy :
Boudissa M; Department of Orthopaedics and Traumatology, Grenoble University Hospital, Grenoble Alpes University, 38700, La Tronche, France. .; TIMC-IMAG Lab, Univ. Grenoble Alpes, CNRS UMR 5525, La Tronche, France. .
Noblet B; TIMC-IMAG Lab, Univ. Grenoble Alpes, CNRS UMR 5525, La Tronche, France.
Bahl G; TIMC-IMAG Lab, Univ. Grenoble Alpes, CNRS UMR 5525, La Tronche, France.
Oliveri H; TIMC-IMAG Lab, Univ. Grenoble Alpes, CNRS UMR 5525, La Tronche, France.
Herteleer M; Department of Traumatology, KU Leuven, Leuven, Belgium.
Tonetti J; Department of Orthopaedics and Traumatology, Grenoble University Hospital, Grenoble Alpes University, 38700, La Tronche, France.; TIMC-IMAG Lab, Univ. Grenoble Alpes, CNRS UMR 5525, La Tronche, France.
Chabanas M; TIMC-IMAG Lab, Univ. Grenoble Alpes, CNRS UMR 5525, La Tronche, France.
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Źródło :
International journal of computer assisted radiology and surgery [Int J Comput Assist Radiol Surg] 2021 Aug; Vol. 16 (8), pp. 1305-1317. Date of Electronic Publication: 2021 Mar 24.
Typ publikacji :
Clinical Study; Comparative Study; Journal Article
MeSH Terms :
Computer Simulation*
Printing, Three-Dimensional*
Acetabulum/*injuries
Fracture Fixation, Internal/*methods
Fractures, Bone/*surgery
Surgery, Computer-Assisted/*methods
Tomography, X-Ray Computed/*methods
Acetabulum/diagnostic imaging ; Acetabulum/surgery ; Adult ; Biomechanical Phenomena ; Female ; Fractures, Bone/diagnosis ; Fractures, Bone/physiopathology ; Humans ; Male ; Middle Aged ; Operative Time ; Prospective Studies ; Reconstructive Surgical Procedures ; Software
Czasopismo naukowe
Tytuł :
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach.
Autorzy :
Bhowmick S; Department of Chemical Technology, University of Calcutta, 92, A.P.C. Road, Kolkata- 700009, India.
Saha A; Department of Chemical Technology, University of Calcutta, 92, A.P.C. Road, Kolkata- 700009, India. .
Osman SM; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. .
Alasmary FA; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
Almutairi TM; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
Islam MA; Division of Pharmacy and Optometry, School of Health Sciences, Faculty of Biology, Medicine and Health, University of Manchester, Oxford Road, Manchester, M13 9PL, UK. .; Department of Chemical Pathology, Faculty of Health Sciences, University of Pretoria and National Health Laboratory Service Tshwane Academic Division, Pretoria, South Africa. .
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Źródło :
Molecular diversity [Mol Divers] 2021 Aug; Vol. 25 (3), pp. 1979-1997. Date of Electronic Publication: 2021 Apr 12.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Antiviral Agents/*chemistry
Antiviral Agents/*pharmacology
Coronavirus 3C Proteases/*antagonists & inhibitors
Protease Inhibitors/*chemistry
Protease Inhibitors/*pharmacology
SARS-CoV-2/*enzymology
Drug Evaluation, Preclinical ; Molecular Dynamics Simulation ; Protein Conformation ; SARS-CoV-2/drug effects ; Thermodynamics
Czasopismo naukowe
Tytuł :
A combinatorial in silico approach for microRNA-target identification: Order out of chaos.
Autorzy :
Arif KT; Queensland University of Technology (QUT), Centre for Genomics and Personalised Health, Genomics Research Centre, School of Biomedical Sciences, 60 Musk Ave., Kelvin Grove, Queensland, 4059, Australia. Electronic address: .
Okolicsanyi RK; Queensland University of Technology (QUT), Centre for Genomics and Personalised Health, Genomics Research Centre, School of Biomedical Sciences, 60 Musk Ave., Kelvin Grove, Queensland, 4059, Australia. Electronic address: .
Haupt LM; Queensland University of Technology (QUT), Centre for Genomics and Personalised Health, Genomics Research Centre, School of Biomedical Sciences, 60 Musk Ave., Kelvin Grove, Queensland, 4059, Australia. Electronic address: .
Griffiths LR; Queensland University of Technology (QUT), Centre for Genomics and Personalised Health, Genomics Research Centre, School of Biomedical Sciences, 60 Musk Ave., Kelvin Grove, Queensland, 4059, Australia. Electronic address: .
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Źródło :
Biochimie [Biochimie] 2021 Aug; Vol. 187, pp. 121-130. Date of Electronic Publication: 2021 May 18.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Algorithms*
Computer Simulation*
Sequence Analysis, RNA*
Software*
MicroRNAs/*genetics
MicroRNAs/metabolism
Czasopismo naukowe

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