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Tytuł :
In Silico Strategy for Targeting the mTOR Kinase at Rapamycin Binding Site by Small Molecules.
Autorzy :
Vittorio S; Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale Palatucci 13, I-98168 Messina, Italy.
Gitto R; Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale Palatucci 13, I-98168 Messina, Italy.
Adornato I; Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale Palatucci 13, I-98168 Messina, Italy.
Russo E; Science of Health Department, School of Medicine, University 'Magna Graecia' of Catanzaro, Viale Europa e Germaneto, I-88100 Catanzaro, Italy.
De Luca L; Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale Palatucci 13, I-98168 Messina, Italy.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 19; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Protein Kinase Inhibitors/*pharmacology
Sirolimus/*pharmacology
Small Molecule Libraries/*pharmacology
TOR Serine-Threonine Kinases/*antagonists & inhibitors
Binding Sites ; Drug Evaluation, Preclinical ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protein Domains ; Tacrolimus Binding Protein 1A/chemistry ; Tacrolimus Binding Protein 1A/metabolism ; User-Computer Interface
Czasopismo naukowe
Tytuł :
Heterocyclic Substitutions Greatly Improve Affinity and Stability of Folic Acid towards FRα. an In Silico Insight.
Autorzy :
Al-Thiabat MG; School of Pharmaceutical Sciences, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.; Pharmaceutical Design and Simulation (PhDS) Laboratory, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.
Saqallah FG; School of Pharmaceutical Sciences, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.; Pharmaceutical Design and Simulation (PhDS) Laboratory, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.
Gazzali AM; School of Pharmaceutical Sciences, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.
Mohtar N; School of Pharmaceutical Sciences, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.
Yap BK; School of Pharmaceutical Sciences, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.
Choong YS; Institute for Research in Molecular Medicine (INFORMM), Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.
Wahab HA; School of Pharmaceutical Sciences, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.; Pharmaceutical Design and Simulation (PhDS) Laboratory, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 18; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 18.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Folate Receptor 1/*chemistry
Folic Acid/*chemistry
Heterocyclic Compounds/*chemistry
Binding Sites ; Humans ; Hydrogen Bonding ; Ligands ; Methotrexate/chemistry ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Pemetrexed/chemistry ; Thermodynamics
Czasopismo naukowe
Tytuł :
Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein*.
Autorzy :
Shoemark DK; School of Biochemistry, University of Bristol, 1 Tankard's Close, Bristol, BS8 1TD, UK.; Bristol Synthetic Biology Centre BrisSynBio, 24 Tyndall Ave, Bristol, BS8 1TQ, UK.
Colenso CK; School of Cellular and Molecular Medicine, Biomedical Sciences Building, University of Bristol, Bristol, BS8 1TD, UK.
Toelzer C; School of Biochemistry, University of Bristol, 1 Tankard's Close, Bristol, BS8 1TD, UK.; Bristol Synthetic Biology Centre BrisSynBio, 24 Tyndall Ave, Bristol, BS8 1TQ, UK.
Gupta K; School of Biochemistry, University of Bristol, 1 Tankard's Close, Bristol, BS8 1TD, UK.; Bristol Synthetic Biology Centre BrisSynBio, 24 Tyndall Ave, Bristol, BS8 1TQ, UK.
Sessions RB; School of Biochemistry, University of Bristol, 1 Tankard's Close, Bristol, BS8 1TD, UK.
Davidson AD; School of Cellular and Molecular Medicine, Biomedical Sciences Building, University of Bristol, Bristol, BS8 1TD, UK.
Berger I; School of Biochemistry, University of Bristol, 1 Tankard's Close, Bristol, BS8 1TD, UK.; Bristol Synthetic Biology Centre BrisSynBio, 24 Tyndall Ave, Bristol, BS8 1TQ, UK.; Max Planck Bristol Centre for Minimal Biology, Cantock's Close, Bristol, BS8 1TS, UK.; School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK.
Schaffitzel C; School of Biochemistry, University of Bristol, 1 Tankard's Close, Bristol, BS8 1TD, UK.; Bristol Synthetic Biology Centre BrisSynBio, 24 Tyndall Ave, Bristol, BS8 1TQ, UK.
Spencer J; School of Cellular and Molecular Medicine, Biomedical Sciences Building, University of Bristol, Bristol, BS8 1TD, UK.
Mulholland AJ; School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK.
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Źródło :
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2021 Mar 22; Vol. 60 (13), pp. 7098-7110. Date of Electronic Publication: 2021 Feb 22.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Retinoids/*metabolism
Spike Glycoprotein, Coronavirus/*metabolism
Steroids/*metabolism
Vitamins/*metabolism
Binding Sites ; COVID-19/pathology ; COVID-19/virology ; Fatty Acids/chemistry ; Fatty Acids/metabolism ; Humans ; Ligands ; Molecular Docking Simulation ; Protein Structure, Quaternary ; Retinoids/chemistry ; SARS-CoV-2/isolation & purification ; SARS-CoV-2/metabolism ; Spike Glycoprotein, Coronavirus/chemistry ; Steroids/chemistry ; Vitamins/chemistry
Czasopismo naukowe
Tytuł :
Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking Study.
Autorzy :
Abdelaal Ahmed Mahmoud M Alkhatip A; Faculty of Medicine, Beni-Suef University, Beni Suef 62511, Egypt.; Birmingham Children's Hospital, Birmingham B4 6NH, UK.
Georgakis M; Sinodos Chemistry Company (SinodosChemistry.com), Tenedou 16 str, 54453 Thessaloniki, Greece.
Montero Valenzuela LR; Instituto de Biotecnología, UNAM (ibt.unam.mx), 62210 Cuernavaca, Mexico.
Hamza M; Faculty of Medicine, Cairo University, Giza 11562, Egypt.
Farag E; Faculty of Medicine, Beni-Suef University, Beni Suef 62511, Egypt.
Hodgkinson J; Jaqui Hodgkinson Communications, 3722JK Bilthoven, The Netherlands.
Hosny H; Faculty of Medicine, Cairo University, Giza 11562, Egypt.; Essex Cardiothoracic Centre, MSE Foundation Trust, Basildon SS16 5NL, UK.
Kamal AM; Faculty of Medicine, Cairo University, Giza 11562, Egypt.
Wagih M; Faculty of Medicine, Cairo University, Giza 11562, Egypt.
Naguib A; Faculty of Medicine, Cairo University, Giza 11562, Egypt.
Yassin H; Faculty of Medicine, Fayoum University, Faiyum 63514, Egypt.
Algameel H; Aberdeen Royal Infirmary Hospital, Aberdeen AB25 2ZN, UK.
Elayashy M; Faculty of Medicine, Cairo University, Giza 11562, Egypt.
Abdelhaq M; Faculty of Medicine, Cairo University, Giza 11562, Egypt.
Younis MI; Cambridge University Hospital, Cambridge CB2 0QQ, UK.
Mohamed H; Faculty of Medicine, Cairo University, Giza 11562, Egypt.; Leeds General Infirmary Hospital, Leeds LS1 3EX, UK.
Abdulshafi M; Imam Abdulrahman Bin Faisal University Hospital, University of Dammam, Dammam 34221, Saudi Arabia.
Elramely MA; National Cancer Institute, Cairo University, Giza 11796, Egypt.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 15; Vol. 22 (6). Date of Electronic Publication: 2021 Mar 15.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Antiviral Agents/*chemistry
Metals/*chemistry
Methisazone/*chemistry
SARS-CoV-2/*chemistry
Antiviral Agents/metabolism ; COVID-19/drug therapy ; Calcium/chemistry ; Calcium/metabolism ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Coronavirus Papain-Like Proteases/chemistry ; Coronavirus Papain-Like Proteases/metabolism ; Coronavirus RNA-Dependent RNA Polymerase/chemistry ; Coronavirus RNA-Dependent RNA Polymerase/metabolism ; Drug Design ; Humans ; Iron/chemistry ; Iron/metabolism ; Magnesium/chemistry ; Magnesium/metabolism ; Manganese/chemistry ; Manganese/metabolism ; Metals/metabolism ; Methisazone/metabolism ; Models, Molecular ; Molecular Dynamics Simulation ; Protein Binding ; SARS-CoV-2/metabolism ; Spike Glycoprotein, Coronavirus/chemistry ; Spike Glycoprotein, Coronavirus/metabolism ; Zinc/chemistry ; Zinc/metabolism
Czasopismo naukowe
Tytuł :
Anti-MRSA Constituents from Ruta chalepensis (Rutaceae) Grown in Iraq, and In Silico Studies on Two of Most Active Compounds, Chalepensin and 6-Hydroxy-rutin 3',7-Dimethyl ether.
Autorzy :
Al-Majmaie S; Centre for Natural Products Discovery, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, James Parsons Building, Byrom Street, Liverpool L3 3AF, UK.
Nahar L; Laboratory of Growth Regulators, Institute of Experimental Botany ASCR & Palacký University, Šlechtitelů 27, 78371 Olomouc, Czech Republic.
Rahman MM; Medicines Research Group, School of Health, Sport and Bioscience, University of East London, Water Lane, London E15 4LZ, UK.
Nath S; Centre for Natural Products Discovery, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, James Parsons Building, Byrom Street, Liverpool L3 3AF, UK.
Saha P; Cancer Biology and Inflammatory Disease Division, CSIR-Indian Institute of Chemical Biology, Kolkata, West Bengal 700032, India.
Talukdar AD; Department of Life Science and Bioinformatics, Assam University, Silchar, Assam 788011, India.
Sharples GP; Centre for Natural Products Discovery, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, James Parsons Building, Byrom Street, Liverpool L3 3AF, UK.
Sarker SD; Centre for Natural Products Discovery, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, James Parsons Building, Byrom Street, Liverpool L3 3AF, UK.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 19; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Furocoumarins/*pharmacology
Methicillin-Resistant Staphylococcus aureus/*drug effects
Ruta/*chemistry
Ruta/*growth & development
Rutin/*pharmacology
Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology ; Furocoumarins/chemistry ; Furocoumarins/isolation & purification ; Hydrogen Bonding ; Iraq ; Ligands ; Microbial Sensitivity Tests ; Molecular Docking Simulation ; Rutin/chemistry ; Rutin/isolation & purification
Czasopismo naukowe
Tytuł :
Anti-Inflammatory, Antidiabetic Properties and In Silico Modeling of Cucurbitane-Type Triterpene Glycosides from Fruits of an Indian Cultivar of Momordica charantia L.
Autorzy :
Perera WH; Vegetable and Fruit Improvement Center, Department of Horticultural Sciences, Texas A&M University, 1500 Research Parkway, Suite A120, College Station, TX 77843, USA.
Shivanagoudra SR; Vegetable and Fruit Improvement Center, Department of Horticultural Sciences, Texas A&M University, 1500 Research Parkway, Suite A120, College Station, TX 77843, USA.
Pérez JL; Vegetable and Fruit Improvement Center, Department of Horticultural Sciences, Texas A&M University, 1500 Research Parkway, Suite A120, College Station, TX 77843, USA.
Kim DM; Department of Nutrition, Texas A&M University, College Station, TX 77843, USA.
Sun Y; Department of Nutrition, Texas A&M University, College Station, TX 77843, USA.
K Jayaprakasha G; Vegetable and Fruit Improvement Center, Department of Horticultural Sciences, Texas A&M University, 1500 Research Parkway, Suite A120, College Station, TX 77843, USA.
S Patil B; Vegetable and Fruit Improvement Center, Department of Horticultural Sciences, Texas A&M University, 1500 Research Parkway, Suite A120, College Station, TX 77843, USA.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 16; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 16.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Anti-Inflammatory Agents/*pharmacology
Fruit/*chemistry
Glycosides/*chemistry
Glycosides/*pharmacology
Hypoglycemic Agents/*pharmacology
Momordica charantia/*chemistry
Triterpenes/*chemistry
Triterpenes/*pharmacology
Animals ; Anti-Inflammatory Agents/chemistry ; Biological Assay ; Carbon-13 Magnetic Resonance Spectroscopy ; Glycosides/isolation & purification ; Hypoglycemic Agents/chemistry ; Ligands ; Mice ; Molecular Conformation ; Molecular Docking Simulation ; Proton Magnetic Resonance Spectroscopy ; RAW 264.7 Cells ; RNA, Messenger/genetics ; RNA, Messenger/metabolism ; Triterpenes/isolation & purification ; alpha-Amylases/chemistry ; alpha-Amylases/metabolism ; alpha-Glucosidases/chemistry ; alpha-Glucosidases/metabolism
Czasopismo naukowe
Tytuł :
In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines against COVID-19.
Autorzy :
Rivero-Segura NA; Dirección de Investigación, Instituto Nacional de Geriatría, Ciudad de Mexico 10200, Mexico.
Gomez-Verjan JC; Dirección de Investigación, Instituto Nacional de Geriatría, Ciudad de Mexico 10200, Mexico.
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Źródło :
Biomolecules [Biomolecules] 2021 Feb 04; Vol. 11 (2). Date of Electronic Publication: 2021 Feb 04.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computer Simulation*
Drug Evaluation, Preclinical*
Herbal Medicine*
Medicine, Traditional*
Biological Products/*analysis
Biological Products/*therapeutic use
COVID-19/*drug therapy
COVID-19/*virology
SARS-CoV-2/*physiology
Biological Products/chemistry ; Biological Products/pharmacology ; Cheminformatics ; Humans ; Molecular Docking Simulation ; SARS-CoV-2/drug effects
Czasopismo naukowe
Tytuł :
The Scope of Hospital-Based Simulation.
Autorzy :
Gilbert M; Author Affiliations: Director (Dr M. Gilbert), Central California Center for Excellence in Nursing, California State University, Fresno; Associate Professor and Director (Dr Waxman), Executive Leadership Doctor of Nursing Practice Program, School of Nursing & Health Professions, University of San Francisco, California; Director (Dr Waxman), California Simulation Alliance, HealthImpact, Oakland; Biostatistician (Dr G.E. Gilbert), ΣigmaΣtats Consulting, LLC, Charleston, South Carolina; Senior Statistical Analyst (Dr G.E. Gilbert), Biostatistics and Medical Writing, Real World Evidence Strategy & Analytics, ICON Commercialisation & Outcomes Services, North Wales, Pennsylvania; and System Simulation Education Specialist (Ms Congenie), Advocate Aurora Health, Downers Grove, Illinois.
Waxman KT
Gilbert GE
Congenie K
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Źródło :
The Journal of nursing administration [J Nurs Adm] 2021 Feb 01; Vol. 51 (2), pp. 74-80.
Typ publikacji :
Journal Article
MeSH Terms :
Manikins*
Patient Simulation*
Efficiency, Organizational/*standards
Nursing Staff, Hospital/*education
Patient Care Team/*organization & administration
California ; Clinical Competence ; Computer Simulation ; Cross-Sectional Studies ; Humans
Czasopismo naukowe
Tytuł :
Low bioavailability hinders drug discovery against COVID-19, guided by in silico docking.
Autorzy :
Dey P; Department of Biotechnology, Thapar Institute of Engineering and Technology, Patiala, Punjab, India.
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Źródło :
British journal of pharmacology [Br J Pharmacol] 2021 Feb; Vol. 178 (3), pp. 741-742. Date of Electronic Publication: 2020 Dec 07.
Typ publikacji :
Letter
MeSH Terms :
Biological Availability*
Molecular Docking Simulation*
COVID-19/*drug therapy
Drug Discovery/*methods
Phytochemicals/*pharmacokinetics
SARS-CoV-2/*drug effects
Computer Simulation ; Humans
Opinia redakcyjna
Tytuł :
Insights on 3D Structures of Potential Drug-targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular Docking.
Autorzy :
Fernandes MS; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
da Silva FS; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
Freitas ACSG; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
de Melo EB; Department of Pharmacy, State University of West Paraná (UNIOESTE)., Universitária Street 2069, 85819-110, Cascavel-PR, Brazil.
Trossini GHG; Department of Pharmacy, University of São Paulo (USP)., Lineu Prestes Avenue 580, 05508-900, São Paulo-SP, Brazil.
Paula FR; Course of Pharmacy, Federal University of Pampa (UNIPAMPA)., BR 472, km 592, P.O. Box 118, 97500-970, Uruguaiana-RS, Brazil.
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Źródło :
Molecular informatics [Mol Inform] 2021 Feb; Vol. 40 (2), pp. e2000096. Date of Electronic Publication: 2020 Oct 20.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Docking Simulation*
COVID-19/*virology
SARS-CoV-2/*drug effects
Antiviral Agents/pharmacology ; COVID-19/drug therapy ; Catalytic Domain ; Computer Simulation ; Coronavirus Nucleocapsid Proteins/chemistry ; Drug Design ; Humans ; Ligands ; Models, Molecular ; Phosphoproteins/chemistry ; Protein Binding ; Protein Conformation ; SARS-CoV-2/chemistry ; Spike Glycoprotein, Coronavirus/chemistry ; Viral Matrix Proteins/chemistry
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Hospital-Based Simulation.
Autorzy :
Wang JC
Podlinski L
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Źródło :
Annual review of nursing research [Annu Rev Nurs Res] 2020 Dec 01; Vol. 39 (1), pp. 83-103.
Typ publikacji :
Journal Article
MeSH Terms :
COVID-19*
Computer Simulation*
Patient Simulation*
Clinical Competence/*standards
Health Personnel/*education
Health Personnel/*standards
Staff Development/*methods
Adult ; Female ; Humans ; Male ; Middle Aged ; SARS-CoV-2 ; Simulation Training/methods
Czasopismo naukowe
Tytuł :
( E )-1-(Furan-2-yl)-(substituted phenyl)prop-2-en-1-one Derivatives as Tyrosinase Inhibitors and Melanogenesis Inhibition: An In Vitro and In Silico Study.
Autorzy :
Jung HJ; College of Pharmacy, Pusan National University, Busan 46241, Korea.
Noh SG; College of Pharmacy, Pusan National University, Busan 46241, Korea.
Ryu IY; College of Pharmacy, Pusan National University, Busan 46241, Korea.
Park C; College of Pharmacy, Pusan National University, Busan 46241, Korea.
Lee JY; College of Pharmacy, Pusan National University, Busan 46241, Korea.
Chun P; College of Pharmacy and Inje Institute of Pharmaceutical Sciences and Research, Inje University, Gimhae, Gyeongnam 50834, Korea.
Moon HR; College of Pharmacy, Pusan National University, Busan 46241, Korea.
Chung HY; College of Pharmacy, Pusan National University, Busan 46241, Korea.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Nov 21; Vol. 25 (22). Date of Electronic Publication: 2020 Nov 21.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Enzyme Inhibitors/*pharmacology
Furans/*pharmacology
Melanins/*antagonists & inhibitors
Monophenol Monooxygenase/*antagonists & inhibitors
Agaricales/enzymology ; Animals ; Binding Sites ; Cell Survival/drug effects ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/chemistry ; Furans/chemical synthesis ; Furans/chemistry ; Inhibitory Concentration 50 ; Kinetics ; Melanoma, Experimental/pathology ; Mice ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Monophenol Monooxygenase/metabolism
Czasopismo naukowe
Tytuł :
Combining experimental techniques with molecular dynamics to investigate the impact of different enzymatic hydrolysis of β-lactoglobulin on the antigenicity reduction.
Autorzy :
Yu XX; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
Liang WY; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
Yin JY; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
Zhou Q; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
Chen DM; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
Zhang YH; Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Jul 15; Vol. 350, pp. 129139. Date of Electronic Publication: 2021 Feb 04.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Lactoglobulins/*immunology
Lactoglobulins/*metabolism
Peptide Hydrolases/*metabolism
Animals ; Catalytic Domain ; Hydrolysis ; Immunoglobulin G/immunology ; Lactoglobulins/chemistry ; Molecular Docking Simulation ; Whey Proteins/metabolism
Czasopismo naukowe
Tytuł :
An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2.
Autorzy :
Sharma J; Structural Bioinformatics Lab, CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT), Palampur, HP 176061, India; Biotechnology Division, CSIR-IHBT, Palampur, HP 176061, India.
Kumar Bhardwaj V; Structural Bioinformatics Lab, CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT), Palampur, HP 176061, India; Biotechnology Division, CSIR-IHBT, Palampur, HP 176061, India; Academy of Scientific & Innovative Research (AcSIR), CSIR-IHBT Campus, Palampur, HP 176061, India.
Singh R; Structural Bioinformatics Lab, CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT), Palampur, HP 176061, India; Biotechnology Division, CSIR-IHBT, Palampur, HP 176061, India.
Rajendran V; Biotechnology Division, CSIR-IHBT, Palampur, HP 176061, India.
Purohit R; Structural Bioinformatics Lab, CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT), Palampur, HP 176061, India; Biotechnology Division, CSIR-IHBT, Palampur, HP 176061, India; Academy of Scientific & Innovative Research (AcSIR), CSIR-IHBT Campus, Palampur, HP 176061, India. Electronic address: .
Kumar S; Biotechnology Division, CSIR-IHBT, Palampur, HP 176061, India.
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Źródło :
Food chemistry [Food Chem] 2021 Jun 01; Vol. 346, pp. 128933. Date of Electronic Publication: 2020 Dec 28.
Typ publikacji :
Journal Article
MeSH Terms :
Computer Simulation*
Antiviral Agents/*pharmacology
Endoribonucleases/*antagonists & inhibitors
Plant Extracts/*pharmacology
Tea/*chemistry
Viral Nonstructural Proteins/*antagonists & inhibitors
Catalytic Domain ; Endoribonucleases/chemistry ; Endoribonucleases/metabolism ; Humans ; Ligands ; Molecular Dynamics Simulation ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism
Czasopismo naukowe
Tytuł :
Exploiting Water Dynamics for Pharmacophore Screening.
Autorzy :
Schaller D; Pharmaceutical and Medicinal Chemistry, Freie Universität Berlin, Berlin, Germany.
Pach S; Pharmaceutical and Medicinal Chemistry, Freie Universität Berlin, Berlin, Germany.
Bermudez M; Pharmaceutical and Medicinal Chemistry, Freie Universität Berlin, Berlin, Germany.
Wolber G; Pharmaceutical and Medicinal Chemistry, Freie Universität Berlin, Berlin, Germany. .
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Źródło :
Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2021; Vol. 2266, pp. 227-238.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Software*
Drug Discovery/*methods
Protease Inhibitors/*chemistry
Viral Proteases/*chemistry
Water/*chemistry
Binding Sites ; Ligands ; Models, Molecular ; Molecular Conformation ; Molecular Docking Simulation ; Protein Binding ; Small Molecule Libraries ; Viral Nonstructural Proteins/chemistry ; West Nile virus/chemistry
Czasopismo naukowe
Tytuł :
[Preliminary evaluation of a virtual reality dental simulation system on training of caries identification ability].
Autorzy :
Zhao SM; Department of Cariology and Endodontology, Peking University School and Hospital of Stomatology & National Clinical Research Center for Oral Diseases & National Engineering Laboratory for Digital and Material Technology of Stomatology & Beijing Key Laboratory of Digital Stomatology, Beijing 100081, China.
Zhao XH; The State Key Lab of Virtual Reality Technology and Systems, Beihang University, Beijing 100191, China.
Zhang J; Department of Cariology and Endodontology, Peking University School and Hospital of Stomatology & National Clinical Research Center for Oral Diseases & National Engineering Laboratory for Digital and Material Technology of Stomatology & Beijing Key Laboratory of Digital Stomatology, Beijing 100081, China.
Wang DX; The State Key Lab of Virtual Reality Technology and Systems, Beihang University, Beijing 100191, China.
Wang XY; Department of Cariology and Endodontology, Peking University School and Hospital of Stomatology & National Clinical Research Center for Oral Diseases & National Engineering Laboratory for Digital and Material Technology of Stomatology & Beijing Key Laboratory of Digital Stomatology, Beijing 100081, China.
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Źródło :
Beijing da xue xue bao. Yi xue ban = Journal of Peking University. Health sciences [Beijing Da Xue Xue Bao Yi Xue Ban] 2020 Dec 24; Vol. 53 (1), pp. 139-142.
Typ publikacji :
Journal Article
MeSH Terms :
Dental Caries*/diagnosis
Simulation Training*
Virtual Reality*
Clinical Competence ; Computer Simulation ; Dental Caries Susceptibility ; Humans ; User-Computer Interface
Czasopismo naukowe
Tytuł :
Comparative modeling and dynamic simulation of UDP-N-acetylmuramoyl-alanine ligase (MurC) from Mycobacterium tuberculosis through virtual screening and toxicity analysis.
Autorzy :
Isa MA; Department of Microbiology, Faculty of Sciences, University of Maiduguri, P.M.B. 1069, Nigeria. Electronic address: .
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Źródło :
Life sciences [Life Sci] 2020 Dec 01; Vol. 262, pp. 118466. Date of Electronic Publication: 2020 Sep 19.
Typ publikacji :
Comparative Study; Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Antitubercular Agents/*pharmacology
Mycobacterium tuberculosis/*drug effects
Peptide Synthases/*antagonists & inhibitors
Antitubercular Agents/chemistry ; Antitubercular Agents/pharmacokinetics ; Binding Sites ; Ligands ; Molecular Docking Simulation ; Mycobacterium tuberculosis/enzymology ; Peptide Synthases/chemistry ; Protein Binding
Czasopismo naukowe
Tytuł :
Simulation-based training for prostate biopsies: towards the validation of the Biopsym simulator.
Autorzy :
Fiard G; Department of Urology, Grenoble Alpes University Hospital, Grenoble, France.; Univ. Grenoble Alpes, CNRS, Grenoble INP, Timc-Imag, Grenoble, France.
Selmi SY; Univ. Grenoble Alpes, CNRS, Grenoble INP, Timc-Imag, Grenoble, France.
Promayon E; Univ. Grenoble Alpes, CNRS, Grenoble INP, Timc-Imag, Grenoble, France.
Descotes JL; Department of Urology, Grenoble Alpes University Hospital, Grenoble, France.; Univ. Grenoble Alpes, CNRS, Grenoble INP, Timc-Imag, Grenoble, France.
Troccaz J; Univ. Grenoble Alpes, CNRS, Grenoble INP, Timc-Imag, Grenoble, France.
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Źródło :
Minimally invasive therapy & allied technologies : MITAT : official journal of the Society for Minimally Invasive Therapy [Minim Invasive Ther Allied Technol] 2020 Dec; Vol. 29 (6), pp. 359-365. Date of Electronic Publication: 2019 Aug 20.
Typ publikacji :
Journal Article
MeSH Terms :
Prostate*
Simulation Training*
Biopsy ; Clinical Competence ; Computer Simulation ; Male ; Prospective Studies ; User-Computer Interface
Czasopismo naukowe
Tytuł :
1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates.
Autorzy :
Kavitha K; Research Department of Microbiology, Sri Sankara Arts and Science College, Kanchipuram 631 561, India.
Sivakumar S; Research Department of Biochemistry, Sri Sankara Arts and Science College, Kanchipuram 631 561, India.
Ramesh B; Research Department of Biotechnology, Sri Sankara Arts and Science College, Kanchipuram 631 561, India. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Dec; Vol. 267, pp. 106478. Date of Electronic Publication: 2020 Sep 22.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
COVID-19/*drug therapy
Coronavirus M Proteins/*chemistry
Protease Inhibitors/*chemistry
Pyrimidines/*chemistry
SARS-CoV-2/*enzymology
Triazoles/*chemistry
Amino Acid Sequence ; Binding Sites ; COVID-19/pathology ; COVID-19/virology ; Catalytic Domain ; Coronavirus M Proteins/metabolism ; Crystallography, X-Ray ; Humans ; Molecular Docking Simulation ; Prodrugs/chemistry ; Prodrugs/metabolism ; Protease Inhibitors/metabolism ; Protein Binding ; Pyrimidines/metabolism ; SARS-CoV-2/isolation & purification ; Sequence Alignment ; Thermodynamics ; Triazoles/metabolism
Czasopismo naukowe
Tytuł :
Dental Decision Simulation (DDSim): Development of a virtual training environment.
Autorzy :
Johnson KS; HealthPartners Institute, Minneapolis, Minnesota, USA.
Schmidt AM; HealthPartners Dental Group, Minneapolis, Minnesota, USA.
Bader JD; Department of Operative Dentistry, University of North Carolina School of Dentistry, Chapel Hill, North Carolina, USA.
Spallek H; Dean, University of Sydney School of Dentistry, Sydney, Australia.
Rindal DB; HealthPartners Institute, Minneapolis, Minnesota, USA.
Enstad CJ; HealthPartners Institute, Minneapolis, Minnesota, USA.
Fricton JR; HealthPartners Institute, Minneapolis, Minnesota, USA.
Asche SE; HealthPartners Institute, Minneapolis, Minnesota, USA.
Kane SM; HealthPartners Institute, Minneapolis, Minnesota, USA.
Thirumalai V; HealthPartners Institute, Minneapolis, Minnesota, USA.
Godlevsky OV; HealthPartners Institute, Minneapolis, Minnesota, USA.
Johnson NJ; HealthPartners Institute, Minneapolis, Minnesota, USA.; Centennial Lakes Dental Group, Minneapolis, Minnesota, USA.
Acharya A; Marshfield Clinic Research Institute, Marshfield, Wisconsin, USA.
Rush WA; HealthPartners Institute, Minneapolis, Minnesota, USA.
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Źródło :
Journal of dental education [J Dent Educ] 2020 Nov; Vol. 84 (11), pp. 1284-1293. Date of Electronic Publication: 2020 Jul 23.
Typ publikacji :
Journal Article; Randomized Controlled Trial
MeSH Terms :
Clinical Competence*
Simulation Training*
Computer Simulation ; Environment ; Humans ; Learning ; Pilot Projects
Czasopismo naukowe

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