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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 and In Silico Characterization of Novel Helicobacter pylori Glucose-6-Phosphate Dehydrogenase Inhibitors.
Autorzy :
Hernández-Ochoa B; Programa de Posgrado en Biomedicina y Biotecnología Molecular, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.; Laboratorio de Inmunoquímica, Hospital Infantil de México Federico Gómez, Secretaría de Salud, Ciudad de México 06720, Mexico.
Navarrete-Vázquez G; Facultad de Farmacia, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Chamilpa, Cuernavaca, Morelos 62209, Mexico.
Aguayo-Ortiz R; Departamento de Farmacia, Facultad de Química, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico.
Ortiz-Ramírez P; Laboratorio de Bioquímica Genética, Instituto Nacional de Pediatría, Secretaría de Salud, Ciudad de México 04530, Mexico.
Morales-Luna L; Laboratorio de Bioquímica Genética, Instituto Nacional de Pediatría, Secretaría de Salud, Ciudad de México 04530, Mexico.; Posgrado en Ciencias Biológicas, Universidad Nacional Autónoma de México, Ciudad de México 04510, Mexico.
Martínez-Rosas V; Programa de Posgrado en Biomedicina y Biotecnología Molecular, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.; Laboratorio de Bioquímica Genética, Instituto Nacional de Pediatría, Secretaría de Salud, Ciudad de México 04530, Mexico.
González-Valdez A; Departamento de Biología Molecular y Biotecnología, Instituto de Investigaciones Biomédicas, Universidad Nacional Autónoma de México, Ciudad de México 04510, Mexico.
Gómez-Chávez F; Laboratorio de Inmunología Experimental, Instituto Nacional de Pediatría, Ciudad de México 04530, Mexico.; Cátedras CONACyT-Instituto Nacional de Pediatría, Secretaría de Salud, Ciudad de México 04530, Mexico.; Departamento de Formación Básica Disciplinaria, Escuela Nacional de Medicina y Homeopatía del Instituto Politécnico Nacional, Ciudad de México 07320, Mexico.
Enríquez-Flores S; Laboratorio de EIMyT, Grupo de Investigación en Biomoléculas y Salud Infantil, Instituto Nacional de Pediatría, Secretaría de Salud, Ciudad de México 04530, Mexico.
Wong-Baeza C; Laboratorio de Biomembranas, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.
Baeza-Ramírez I; Laboratorio de Biomembranas, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.
Pérez de la Cruz V; Neurochemistry and Behavior Laboratory, National Institute of Neurology and Neurosurgery 'Manuel Velasco Suárez', Ciudad de México 14269, Mexico.
Gómez-Manzo S; Laboratorio de Bioquímica Genética, Instituto Nacional de Pediatría, Secretaría de Salud, Ciudad de México 04530, Mexico.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Aug 16; Vol. 26 (16). Date of Electronic Publication: 2021 Aug 16.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Enzyme Inhibitors/*pharmacology
Glucosephosphate Dehydrogenase/*antagonists & inhibitors
Helicobacter pylori/*enzymology
Genetic Vectors/metabolism ; Glucosephosphate Dehydrogenase/chemistry ; Glucosephosphate Dehydrogenase/metabolism ; Helicobacter pylori/drug effects ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Recombinant Proteins/isolation & purification ; Structural Homology, Protein
Czasopismo naukowe
Tytuł :
In Vitro and In Silico Characterization of an Antimalarial Compound with Antitumor Activity Targeting Human DNA Topoisomerase IB.
Autorzy :
Soren BC; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Babu Dasari J; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Ottaviani A; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Messina B; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Andreotti G; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Romeo A; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Iacovelli F; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Falconi M; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Desideri A; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Fiorani P; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.; Institute of Translational Pharmacology, National Research Council, CNR, Via del Fosso del Cavaliere 100, 00133 Rome, Italy.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Jul 12; Vol. 22 (14). Date of Electronic Publication: 2021 Jul 12.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Antimalarials/*pharmacology
Antineoplastic Agents/*pharmacology
DNA/*metabolism
DNA Topoisomerases, Type I/*chemistry
Topoisomerase I Inhibitors/*pharmacology
Catalysis ; Catalytic Domain ; DNA/chemistry ; DNA/drug effects ; DNA Topoisomerases, Type I/metabolism ; Humans ; In Vitro Techniques ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Nucleic Acid Conformation ; Protein Conformation
Czasopismo naukowe
Tytuł :
Recognition through GRP78 is enhanced in the UK, South African, and Brazilian variants of SARS-CoV-2; An in silico perspective.
Autorzy :
Ibrahim IM; Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.
Elfiky AA; Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt. Electronic address: .
Elgohary AM; Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.
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Źródło :
Biochemical and biophysical research communications [Biochem Biophys Res Commun] 2021 Jul 12; Vol. 562, pp. 89-93. Date of Electronic Publication: 2021 May 21.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computer Simulation*
Heat-Shock Proteins/*metabolism
SARS-CoV-2/*metabolism
Angiotensin-Converting Enzyme 2/chemistry ; Angiotensin-Converting Enzyme 2/metabolism ; Brazil ; Heat-Shock Proteins/chemistry ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Mutation ; Receptors, Virus/chemistry ; Receptors, Virus/metabolism ; SARS-CoV-2/chemistry ; SARS-CoV-2/genetics ; South Africa ; Spike Glycoprotein, Coronavirus/chemistry ; Spike Glycoprotein, Coronavirus/genetics ; Spike Glycoprotein, Coronavirus/metabolism ; Substrate Specificity ; United Kingdom ; Virus Internalization
SCR Organism :
SARS-CoV-2 variants
Czasopismo naukowe
Tytuł :
Structural insights from an in silico molecular docking simulation of complement component 3a receptor 1 with an antagonist.
Autorzy :
Misawa K; Biological Science Laboratories, Kao Corporation, 2606 Akabane, Ichikai-machi, Haga-gun, Tochigi, 321-3497, Japan. Electronic address: .
Sugai Y; Biological Science Laboratories, Kao Corporation, 2606 Akabane, Ichikai-machi, Haga-gun, Tochigi, 321-3497, Japan.
Fujimori T; Biological Science Laboratories, Kao Corporation, 2606 Akabane, Ichikai-machi, Haga-gun, Tochigi, 321-3497, Japan.
Hirokawa T; Cellular and Molecular Biotechnology Research Institute, National Institute of Advanced Industrial Science and Technology, 2-4-7 Aomi, Koto-ku, Tokyo, 135-0064, Japan; Transborder Medical Research Center, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8575, Japan; Division of Biomedical Science, Faculty of Medicine, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8575, Japan. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Jul; Vol. 106, pp. 107914. Date of Electronic Publication: 2021 Apr 05.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Complement C3a*
Molecular Dynamics Simulation*
Binding Sites ; Ligands ; Models, Chemical ; Molecular Docking Simulation ; Protein Binding
Czasopismo naukowe
Tytuł :
Graph convolutional network approach to investigate potential selective Limk1 inhibitors.
Autorzy :
Zhong W; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China; School of Biomedical Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China.
Zhao L; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China; Department of Clinical Laboratory, The Sixth Affiliated Hospital, Sun Yat-sen University, Guangzhou, Guangdong, 510655, China.
Yang Z; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China.
Yu-Chian Chen C; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China; Department of Medical Research, China Medical University Hospital, Taichung, 40447, Taiwan; Department of Bioinformatics and Medical Engineering, Asia University, Taichung, 41354, Taiwan. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Sep; Vol. 107, pp. 107965. Date of Electronic Publication: 2021 Jun 16.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Ligands ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies.
Autorzy :
Rajagopal K; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Varakumar P; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Aparna B; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Byran G; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Jupudi S; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Sep; Vol. 39 (15), pp. 5551-5562. Date of Electronic Publication: 2020 Jul 28.
Typ publikacji :
Journal Article
MeSH Terms :
COVID-19*/drug therapy
Molecular Dynamics Simulation*
Amsacrine/analogs & derivatives ; Humans ; Molecular Docking Simulation ; Oxazines ; Protease Inhibitors ; SARS-CoV-2
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Phenolics Profiling of Carpobrotus edulis (L.) N.E.Br. and Insights into Molecular Dynamics of Their Significance in Type 2 Diabetes Therapy and Its Retinopathy Complication.
Autorzy :
Sabiu S; Department of Biotechnology and Food Science, Durban University of Technology, P.O. Box 1334, Durban 4000, South Africa.
Balogun FO; Department of Biotechnology and Food Science, Durban University of Technology, P.O. Box 1334, Durban 4000, South Africa.
Amoo SO; Agricultural Research Council-Vegetables, Industrial and Medicinal Plants, Pretoria, Private Bag X293, Pretoria 0001, South Africa.; Indigenous Knowledge Systems Centre, Faculty of Natural and Agricultural Sciences, North-West University, Private Bag X2046, Mmabatho 2735, South Africa.; Department of Botany and Plant Biotechnology, Faculty of Science, University of Johannesburg, P.O. Box 524, Auckland Park 2006, South Africa.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Aug 11; Vol. 26 (16). Date of Electronic Publication: 2021 Aug 11.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Aizoaceae/*chemistry
Diabetes Mellitus, Type 2/*drug therapy
Diabetic Retinopathy/*drug therapy
Phenols/*analysis
Phenols/*therapeutic use
Animals ; Chromatography, High Pressure Liquid ; Enzymes/metabolism ; Hypoglycemic Agents/pharmacology ; Hypoglycemic Agents/therapeutic use ; Molecular Docking Simulation ; Rats ; Swine ; Thermodynamics
Czasopismo naukowe
Tytuł :
Unexpected synthesis of novel 2-pyrone derivatives: crystal structures, Hirshfeld surface analysis and computational studies.
Autorzy :
Sebhaoui J; Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche des Sciences des Médicaments, Pôle de Compétences Pharmacochimie, URAC 21, Faculté des Sciences, Mohammed V University Rabat, Rabat, Morocco.
El Bakri Y; Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche des Sciences des Médicaments, Pôle de Compétences Pharmacochimie, URAC 21, Faculté des Sciences, Mohammed V University Rabat, Rabat, Morocco.; South Ural State University, Chelyabinsk, Russian Federation.
Lai CH; Department of Medical Applied Chemistry, Chung Shan Medical University, Taichung, Taiwan.; Department of Medical Education, Chung Shan Medical University Hospital, Taichung, Taiwan.
Karthikeyan S; Organic Chemistry Department, Science Faculty, RUDN University, Moscow, Russian Federation.
Anouar EH; Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia.
Mague JT; Department of Chemistry, Tulane University, New Orleans, LA, USA.
Essassi EM; Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche des Sciences des Médicaments, Pôle de Compétences Pharmacochimie, URAC 21, Faculté des Sciences, Mohammed V University Rabat, Rabat, Morocco.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Aug; Vol. 39 (13), pp. 4859-4877. Date of Electronic Publication: 2020 Jun 23.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Pyrones*
Crystallography, X-Ray ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
Investigating the role of N-terminal domain in phosphodiesterase 4B-inhibition by molecular dynamics simulation.
Autorzy :
Sharma V; Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences & Research, New Delhi, India.
Wakode S; Department of Pharmaceutical Chemistry, Delhi Institute of Pharmaceutical Sciences & Research, New Delhi, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Aug; Vol. 39 (12), pp. 4270-4278. Date of Electronic Publication: 2020 Jun 19.
Typ publikacji :
Journal Article
MeSH Terms :
Cyclic Nucleotide Phosphodiesterases, Type 4*/metabolism
Molecular Dynamics Simulation*
Catalytic Domain ; Humans ; Molecular Docking Simulation ; Phosphodiesterase Inhibitors
Czasopismo naukowe
Tytuł :
Investigation of HDAC8-ligands' intermolecular forces through molecular dynamics simulations: profiling of non-bonding energies to design potential compounds as new anti-cancer agents.
Autorzy :
Dewaker V; Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, Lucknow, India.
Srivastava AK; Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, Lucknow, India.
Arora A; Molecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India.
Prabhakar YS; Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, Lucknow, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Aug; Vol. 39 (13), pp. 4726-4751. Date of Electronic Publication: 2020 Jun 24.
Typ publikacji :
Journal Article
MeSH Terms :
Antineoplastic Agents*
Molecular Dynamics Simulation*
Histone Deacetylases/metabolism ; Humans ; Ligands ; Molecular Docking Simulation ; Repressor Proteins
Czasopismo naukowe
Tytuł :
A Novel, Reusable, Ultrasound-Guided Pericardiocentesis Simulation Model.
Autorzy :
Pezeshki B; Department of Emergency Medicine, Brookdale University Hospital Medical Center, Brooklyn, New York, USA.
Boodaie B; Department of Emergency Medicine, Kern Medical, Bakersfield, California, USA.
Kessel M; Department of Emergency Medicine, Brookdale University Hospital Medical Center, Brooklyn, New York, USA.
Grewal E; Department of Emergency Medicine, Brookdale University Hospital Medical Center, Brooklyn, New York, USA.
Alexander D; Department of Emergency Medicine, Brookdale University Hospital Medical Center, Brooklyn, New York, USA.
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Źródło :
Journal of ultrasound in medicine : official journal of the American Institute of Ultrasound in Medicine [J Ultrasound Med] 2021 Aug; Vol. 40 (8), pp. 1657-1663. Date of Electronic Publication: 2020 Nov 06.
Typ publikacji :
Journal Article
MeSH Terms :
Emergency Medicine*/education
Simulation Training*
Clinical Competence ; Computer Simulation ; Humans ; Pericardiocentesis ; Ultrasonography ; Ultrasonography, Interventional
Czasopismo naukowe
Tytuł :
Mental Practice as an Additional Step Before Simulation Practice Facilitates Training in Bronchoscopic Intubation.
Autorzy :
Urner M; Interdepartmental Division of Critical Care Medicine, Faculty of Medicine, University of Toronto, Toronto, Canada.; Institute for Health Policy, Management, and Evaluation, University of Toronto, Toronto, Canada.
De Lama G; Department of Pediatric Critical Care Medicine, Hospital Infantil Universitario Niño Jesús, Madrid, Spain.
Mema B; Interdepartmental Division of Critical Care Medicine, Faculty of Medicine, University of Toronto, Toronto, Canada. .; Department of Critical Care Medicine, The Hospital for Sick Children, Toronto, Canada and also with the Department of Pediatrics, Faculty of Medicine, University of Toronto, Toronto, Canada.
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Źródło :
Respiratory care [Respir Care] 2021 Aug; Vol. 66 (8), pp. 1299-1305. Date of Electronic Publication: 2021 Apr 20.
Typ publikacji :
Journal Article
MeSH Terms :
Clinical Competence*
Simulation Training*
Bayes Theorem ; Child ; Computer Simulation ; Humans ; Intubation, Intratracheal ; Prospective Studies
Czasopismo naukowe
Tytuł :
Structure-based virtual screening, pharmacokinetic prediction, molecular dynamics studies for the identification of novel EGFR inhibitors in breast cancer.
Autorzy :
Anbuselvam M; Department of Biotechnology, Selvamm College of Arts and Science (Autonomous), Namakkal, India.
Easwaran M; Nutritional Improvement of Crops International Centre for Genetic Engineering and Biotechnology, New Delhi, India.
Meyyazhagan A; Euroespes Biomedical Research Center, Corunna, Spain.
Anbuselvam J; Department of Animal Science, Bharathidasan University, Tiruchirappalli, India.
Bhotla HK; Department of Medicine, University of Perugia, Perugia, Italy.
Sivasubramanian M; Department of Social Science, Vellore Institute of Technology, Vellore, India.
Annadurai Y; Department of Animal Science, Bharathidasan University, Tiruchirappalli, India.
Kaul T; Nutritional Improvement of Crops International Centre for Genetic Engineering and Biotechnology, New Delhi, India.
Pappusamy M; School of Life Science, Christ University, Bengaluru, India.
Balasubramanian B; Department of Food Science and Biotechnology, Sejong University, Seoul, Korea.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Aug; Vol. 39 (12), pp. 4462-4471. Date of Electronic Publication: 2020 Jun 22.
Typ publikacji :
Journal Article
MeSH Terms :
Breast Neoplasms*/drug therapy
Molecular Dynamics Simulation*
Early Detection of Cancer ; ErbB Receptors/metabolism ; Female ; Humans ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
Comparisons of orthodontic residents' performance and attitudes using 2D, 3D, and virtual reality surgical simulation methods.
Autorzy :
Sytek L; Department of Orthodontics and Pediatric Dentistry, School of Dentistry, The University of Michigan, Ann Arbor, Michigan, USA.
Inglehart MR; Department of Periodontics and Oral Medicine, School of Dentistry, The University of Michigan, Ann Arbor, Michigan, USA.; Department of Psychology, College of Literature, Science & Arts (LS&A), The University of Michigan, Ann Arbor, Michigan, USA.
Ramaswamy V; Curriculum and Program Evaluation, School of Dentistry, The University of Michigan, Ann Arbor, Michigan, USA.
Aronovich S; Department of Oral and Maxillofacial Surgery, School of Dentistry, The University of Michigan, Ann Arbor, Michigan, USA.
Edwards S; Department of Oral and Maxillofacial Surgery, School of Dentistry, The University of Michigan, Ann Arbor, Michigan, USA.
Kim-Berman H; Department of Orthodontics and Pediatric Dentistry, School of Dentistry, The University of Michigan, Ann Arbor, Michigan, USA.
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Źródło :
Journal of dental education [J Dent Educ] 2021 Aug; Vol. 85 (8), pp. 1415-1426. Date of Electronic Publication: 2021 Mar 31.
Typ publikacji :
Journal Article; Randomized Controlled Trial
MeSH Terms :
Simulation Training*
Virtual Reality*
Attitude ; Clinical Competence ; Computer Simulation ; Feedback ; Humans
Czasopismo naukowe
Tytuł :
Inhibitory Effect of Avenanthramides (Avn) on Tyrosinase Activity and Melanogenesis in α-MSH-Activated SK-MEL-2 Cells: In Vitro and In Silico Analysis.
Autorzy :
Park JY; Molecular and Cellular Glycobiology Unit, Department of Biological Sciences, SungKyunKwan University, 300 Chunchun-Dong, Jangan-Gu, Suwon City 440-746, Korea.
Choi HJ; Molecular and Cellular Glycobiology Unit, Department of Biological Sciences, SungKyunKwan University, 300 Chunchun-Dong, Jangan-Gu, Suwon City 440-746, Korea.
Park T; Department of Predictive Toxicology, Korea Institute of Toxicology, Daejeon 34114, Korea.; Department of Human and Environmental Toxicology, University of Science and Technology, Daejeon 34113, Korea.
Lee MJ; Department of Herb Science, Dong-Eui Institute of Technology, Busan 47230, Korea.
Lim HS; Molecular and Cellular Glycobiology Unit, Department of Biological Sciences, SungKyunKwan University, 300 Chunchun-Dong, Jangan-Gu, Suwon City 440-746, Korea.
Yang WS; Nodaji Co., Ltd., Pohang 37927, Korea.
Hwang CW; Department of AGEE, Handong University, Pohang 37554, Korea.
Park D; Department of Predictive Toxicology, Korea Institute of Toxicology, Daejeon 34114, Korea.; Department of Human and Environmental Toxicology, University of Science and Technology, Daejeon 34113, Korea.
Kim CH; Molecular and Cellular Glycobiology Unit, Department of Biological Sciences, SungKyunKwan University, 300 Chunchun-Dong, Jangan-Gu, Suwon City 440-746, Korea.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Jul 22; Vol. 22 (15). Date of Electronic Publication: 2021 Jul 22.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Melanins/*biosynthesis
Melanoma/*drug therapy
Monophenol Monooxygenase/*antagonists & inhibitors
Skin/*drug effects
alpha-MSH/*pharmacology
ortho-Aminobenzoates/*pharmacology
Hormones/pharmacology ; Humans ; In Vitro Techniques ; Melanoma/metabolism ; Melanoma/pathology ; Molecular Docking Simulation ; Tumor Cells, Cultured
Czasopismo naukowe
Tytuł :
Binding mechanism of 4-octylphenol with human serum albumin: Spectroscopic investigations, molecular docking and dynamics simulation.
Autorzy :
Zhang G; State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047, China.
Li N; State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047, China.
Zhang Y; Division of Accounting, Nanchang University, Nanchang 330047, China.
Pan J; State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047, China. Electronic address: .
Gong D; State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047, China.
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Źródło :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2021 Jul 05; Vol. 255, pp. 119662. Date of Electronic Publication: 2021 Mar 08.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Serum Albumin, Human*/metabolism
Binding Sites ; Circular Dichroism ; Humans ; Molecular Docking Simulation ; Phenols ; Protein Binding ; Spectrometry, Fluorescence ; Spectroscopy, Fourier Transform Infrared ; Thermodynamics
Czasopismo naukowe
Tytuł :
Deciphering effectual binding potential of xylo-substrates towards xylose isomerase and xylokinase through molecular docking and molecular dynamic simulation.
Autorzy :
Skariyachan S; Department of Microbiology, St. Pius X College Rajapuram, Kasaragod, India.
Khangwal I; Enzyme Technology and Protein Bioinformatics Laboratory, Department of Microbiology, Maharshi Dayanand University, Rohtak, India.
Niranjan V; Department of Biotechnology, R.V. College of Engineering, Bangalore , Karnatka, India.
Kango N; Enzyme Technology and Molecular Catalysis Laboratory, Department of Microbiology, Dr. Hari Singh Gour Vishwavidyalaya (A Central University), Sagar, India.
Shukla P; Enzyme Technology and Protein Bioinformatics Laboratory, Department of Microbiology, Maharshi Dayanand University, Rohtak, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Jul; Vol. 39 (11), pp. 3948-3957. Date of Electronic Publication: 2020 Jun 08.
Typ publikacji :
Journal Article
MeSH Terms :
Aldose-Ketose Isomerases*
Molecular Dynamics Simulation*
Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
Simulation-Based Training Models for Urolithiasis: A Systematic Review.
Autorzy :
Aydın A; MRC Centre for Transplantation, King's College London, London, United Kingdom.
Baig U; MRC Centre for Transplantation, King's College London, London, United Kingdom.
Al-Jabir A; MRC Centre for Transplantation, King's College London, London, United Kingdom.
Sarıca K; Department of Urology, Biruni University Hospital, Istanbul, Turkey.
Dasgupta P; MRC Centre for Transplantation, King's College London, London, United Kingdom.; Urology Centre, Guy's and St. Thomas' NHS Foundation Trust, London, United Kingdom.
Ahmed K; MRC Centre for Transplantation, King's College London, London, United Kingdom.; Department of Urology, King's College Hospital NHS Foundation Trust, London, United Kingdom.
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Źródło :
Journal of endourology [J Endourol] 2021 Jul; Vol. 35 (7), pp. 1098-1117. Date of Electronic Publication: 2021 Jan 21.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Systematic Review
MeSH Terms :
Simulation Training*
Urolithiasis*/surgery
Clinical Competence ; Computer Simulation ; Humans ; Israel
Czasopismo naukowe
Tytuł :
Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer treatment.
Autorzy :
Elmezayen AD; Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, 34083, Istanbul, Turkey. Electronic address: .
Al-Obaidi A; Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, 34083, Istanbul, Turkey. Electronic address: .
Yelekçi K; Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, 34083, Istanbul, Turkey. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Jul; Vol. 106, pp. 107937. Date of Electronic Publication: 2021 May 20.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Neoplasms*/drug therapy
Histone Deacetylase Inhibitors/pharmacology ; Histone Deacetylases/metabolism ; Humans ; Ligands ; Molecular Docking Simulation ; Protein Isoforms
Czasopismo naukowe

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