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Tytuł :
Hydrophobic Moiety of Capsaicinoids Haptens Enhancing Antibody Performance in Immunoassay: Evidence from Computational Chemistry and Molecular Recognition.
Autorzy :
Bai Y; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Jiang H; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Zhang Y; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Dou L; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Liu M; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Yu W; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Wen K; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Shen J; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Ke Y; Key Laboratory of Molecular Epidemiology of Shenzhen, Shenzhen Center for Disease Control and Prevention, No. 8 Longyuan Road, Nanshan District, Shenzhen City 518055, China.
Yu X; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
Wang Z; Beijing Key Laboratory of Detection Technology for Animal Derived Food Safety, Beijing Laboratory for Food Quality and Safety, College of Veterinary Medicine, China Agricultural University, Beijing 100193, People's Republic of China.
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Źródło :
Journal of agricultural and food chemistry [J Agric Food Chem] 2021 Sep 01; Vol. 69 (34), pp. 9957-9967. Date of Electronic Publication: 2021 Aug 19.
Typ publikacji :
Journal Article
MeSH Terms :
Computational Chemistry*
Haptens*
Animals ; Antibodies, Monoclonal ; Enzyme-Linked Immunosorbent Assay ; Hydrophobic and Hydrophilic Interactions ; Immunoassay
Czasopismo naukowe
Tytuł :
Prevention through design: insights from computational fluid dynamics modeling to predict exposure to ultrafine particles from 3D printing.
Autorzy :
MacCuspie RI; NanoSafe, Inc., Blacksburg, VA, USA.
Hill WC; NanoSafe, Inc., Blacksburg, VA, USA.
Hall DR; Chemistry & Industrial Hygiene, Inc., Wheat Ridge, CO, USA.
Korchevskiy A; Chemistry & Industrial Hygiene, Inc., Wheat Ridge, CO, USA.
Strode CD; Chemistry & Industrial Hygiene, Inc., Wheat Ridge, CO, USA.
Kennedy AJ; Department of Environmental Laboratory, Environmental Laboratory, U.S. Army Engineer Research and Development Center, Vicksburg, MS, USA.
Ballentine ML; Department of Environmental Laboratory, Environmental Laboratory, U.S. Army Engineer Research and Development Center, Vicksburg, MS, USA.
Rycroft T; Department of Environmental Laboratory, Environmental Laboratory, U.S. Army Engineer Research and Development Center, Vicksburg, MS, USA.
Hull MS; NanoSafe, Inc., Blacksburg, VA, USA.; Institute for Critical Technology and Applied Science, Virginia Tech, Blacksburg, VA, USA.
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Źródło :
Journal of toxicology and environmental health. Part A [J Toxicol Environ Health A] 2021 Jun 03; Vol. 84 (11), pp. 458-474. Date of Electronic Publication: 2021 Feb 28.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computational Chemistry*
Hydrodynamics*
Air Pollutants/*analysis
Environmental Exposure/*analysis
Particulate Matter/*analysis
Computational Biology ; Humans ; Models, Theoretical ; Printing, Three-Dimensional
Czasopismo naukowe
Tytuł :
Evaluation of potential anti-RNA-dependent RNA polymerase (RdRP) drugs against the newly emerged model of COVID-19 RdRP using computational methods.
Autorzy :
Poustforoosh A; Chemical Engineering Department, Faculty of Engineering, Shahid Bahonar University of Kerman, Kerman, Iran.
Hashemipour H; Chemical Engineering Department, Faculty of Engineering, Shahid Bahonar University of Kerman, Kerman, Iran; Chemical Engineering Department, Faculty of Engineering, Vali-e-Asr University of Rafsanjan, Rafsanjan, Iran.
Tüzün B; Department of Chemistry, Faculty of Science, Sivas Cumhuriyet University, Turkey.
Pardakhty A; Pharmaceutics Research Center, Kerman University of Medical Sciences, Kerman, Iran.
Mehrabani M; Physiology Research Center, Kerman University of Medical Sciences, Kerman, Iran.
Nematollahi MH; Herbal and Traditional Medicines Research Center, Kerman University of Medical Sciences, Kerman, Iran; Department of Clinical Biochemistry, Afzalipour School of Medicine, Kerman University of medical sciences, Kerman, Iran. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2021 May; Vol. 272, pp. 106564. Date of Electronic Publication: 2021 Feb 20.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computational Chemistry*
Antiviral Agents/*pharmacology
COVID-19/*drug therapy
Enzyme Inhibitors/*pharmacology
RNA-Dependent RNA Polymerase/*antagonists & inhibitors
SARS-CoV-2/*drug effects
Antiviral Agents/therapeutic use ; COVID-19/virology ; Enzyme Inhibitors/therapeutic use ; Humans ; Molecular Docking Simulation ; SARS-CoV-2/enzymology ; SARS-CoV-2/isolation & purification
Czasopismo naukowe
Tytuł :
Structural biology of coronavirus ion channels.
Autorzy :
Barrantes FJ; Biomedical Research Institute (BIOMED), Catholic University of Argentina (UCA) - National Scientific and Technical Research Council (CONICET), C1107AFF Buenos Aires, Argentina.
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Źródło :
Acta crystallographica. Section D, Structural biology [Acta Crystallogr D Struct Biol] 2021 Apr 01; Vol. 77 (Pt 4), pp. 391-402. Date of Electronic Publication: 2021 Mar 03.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Computational Chemistry*
Ion Channels/*chemistry
SARS-CoV-2/*chemistry
Viral Proteins/*chemistry
COVID-19/virology ; Protein Conformation
Czasopismo naukowe
Tytuł :
Computational biology and chemistry Special section editorial: Computational analyses for miRNA.
Autorzy :
Cui F; Hainan Key Laboratory for Computational Science and Application, Hainan Normal University, Haikou 571158, China; Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, China; Yangtze Delta Region Institute (Quzhou), University of Electronic Science and Technology of China, Quzhou 324000, China.
Zhou M; College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China.
Zou Q; Hainan Key Laboratory for Computational Science and Application, Hainan Normal University, Haikou 571158, China; Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, China; Yangtze Delta Region Institute (Quzhou), Universityof Electronic Science and Technology of China, Quzhou 324000, China. Electronic address: .
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Źródło :
Computational biology and chemistry [Comput Biol Chem] 2021 Apr; Vol. 91, pp. 107448. Date of Electronic Publication: 2021 Jan 30.
Typ publikacji :
Editorial
MeSH Terms :
Computational Biology*
Computational Chemistry*
MicroRNAs/*chemistry
MicroRNAs/*metabolism
Animals ; Artificial Intelligence ; Big Data ; Cloud Computing ; Humans ; RNA, Long Noncoding/metabolism
Opinia redakcyjna
Tytuł :
Computational modeling of carbohydrate processing enzymes reactions.
Autorzy :
Mendoza F; Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Sede Concepción, Talcahuano, 4260000, Chile.
Masgrau L; Departament de Química, Universitat Autònoma de Barcelona, 08193, Bellaterra, Spain; Institut de Biotecnología i de Biomedicina, Universitat Autònoma de Barcelona, 08193, Bellaterra, Spain; Zymvol Biomodeling, Carrer Roc Boronat, 117, 08018, Barcelona, Spain. Electronic address: .
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Źródło :
Current opinion in chemical biology [Curr Opin Chem Biol] 2021 Apr; Vol. 61, pp. 203-213. Date of Electronic Publication: 2021 Mar 31.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Review
MeSH Terms :
Computational Chemistry*
Carbohydrates/*chemistry
Enzymes/*chemistry
Molecular Dynamics Simulation ; Substrate Specificity
Czasopismo naukowe
Tytuł :
Computational Chemistry in Asia.
Autorzy :
Wei GW; Department of Mathematics, Michigan State University, East Lansing, Michigan 48824, United States.
Soares TA; Institute of Physics, University of São Paulo, 055508-090 São Paulo, Brazil.
Wahab H; School of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800 Gelugor, Penang, Malaysia.
Wang R; School of Pharmacy, Fudan University, Shanghai 200433, People's Republic of China.
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Źródło :
Journal of chemical information and modeling [J Chem Inf Model] 2021 Feb 22; Vol. 61 (2), pp. 547. Date of Electronic Publication: 2021 Feb 02.
Typ publikacji :
Editorial
MeSH Terms :
Computational Biology*
Computational Chemistry*
Asia ; Chemistry
Opinia redakcyjna
Tytuł :
Rethinking Ion Transport by Ionophores: Experimental and Computational Investigation of Single Water Hydration in Valinomycin-K Complexes.
Autorzy :
Sato E; School of Life Science and Technology, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan.; Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.
Hirata K; School of Life Science and Technology, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan.; Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.; Tokyo Tech World Research Hub Initiative (WRHI), Institute of Innovation Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.
Lisy JM; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.; Tokyo Tech World Research Hub Initiative (WRHI), Institute of Innovation Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.
Ishiuchi SI; Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.; Tokyo Tech World Research Hub Initiative (WRHI), Institute of Innovation Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.; Department of Chemistry, School of Science, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan.
Fujii M; School of Life Science and Technology, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan.; Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.; Tokyo Tech World Research Hub Initiative (WRHI), Institute of Innovation Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, 226-8503 Yokohama, Japan.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2021 Feb 18; Vol. 12 (6), pp. 1754-1758. Date of Electronic Publication: 2021 Feb 11.
Typ publikacji :
Journal Article
MeSH Terms :
Computational Chemistry*
Ion Transport*
Ionophores/*chemistry
Potassium/*chemistry
Valinomycin/*chemistry
Water/*chemistry
Hydrophobic and Hydrophilic Interactions ; Spectrometry, Mass, Electrospray Ionization/methods ; Spectrophotometry, Infrared/methods
Czasopismo naukowe
Tytuł :
Complete and cooperative in vitro assembly of computationally designed self-assembling protein nanomaterials.
Autorzy :
Wargacki AJ; Department of Biochemistry, University of Washington, Seattle, WA, USA.; Institute for Protein Design, University of Washington, Seattle, WA, USA.
Wörner TP; Biomolecular Mass Spectrometry and Proteomics, Bijvoet Center for Biomolecular Research and Utrecht Institute for Pharmaceutical Sciences, Utrecht University, Utrecht, The Netherlands.
van de Waterbeemd M; Biomolecular Mass Spectrometry and Proteomics, Bijvoet Center for Biomolecular Research and Utrecht Institute for Pharmaceutical Sciences, Utrecht University, Utrecht, The Netherlands.
Ellis D; Department of Biochemistry, University of Washington, Seattle, WA, USA.; Institute for Protein Design, University of Washington, Seattle, WA, USA.; Graduate Program in Molecular and Cellular Biology, University of Washington, Seattle, WA, USA.
Heck AJR; Biomolecular Mass Spectrometry and Proteomics, Bijvoet Center for Biomolecular Research and Utrecht Institute for Pharmaceutical Sciences, Utrecht University, Utrecht, The Netherlands.
King NP; Department of Biochemistry, University of Washington, Seattle, WA, USA. .; Institute for Protein Design, University of Washington, Seattle, WA, USA. .
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Źródło :
Nature communications [Nat Commun] 2021 Feb 09; Vol. 12 (1), pp. 883. Date of Electronic Publication: 2021 Feb 09.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Computational Chemistry*
Nanostructures/*chemistry
Proteins/*chemistry
Models, Molecular ; Protein Conformation ; Protein Multimerization ; Protein Stability ; Protein Subunits/chemistry
Czasopismo naukowe
Tytuł :
Synthetic Studies on Selective, Proapoptotic Isomalabaricane Triterpenoids Aided by Computational Techniques.
Autorzy :
Boyko YD; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.; Cancer Center at Illinois, University of Illinois, Urbana, Illinois 61801, United States.
Huck CJ; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.; Cancer Center at Illinois, University of Illinois, Urbana, Illinois 61801, United States.
Ning S; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.
Shved AS; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.; Cancer Center at Illinois, University of Illinois, Urbana, Illinois 61801, United States.
Yang C; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.
Chu T; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.
Tonogai EJ; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.; Cancer Center at Illinois, University of Illinois, Urbana, Illinois 61801, United States.; Carl R. Woese Institute for Genomic Biology, University of Illinois, Urbana, Illinois 61801, United States.
Hergenrother PJ; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.; Cancer Center at Illinois, University of Illinois, Urbana, Illinois 61801, United States.; Carl R. Woese Institute for Genomic Biology, University of Illinois, Urbana, Illinois 61801, United States.
Sarlah D; Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.; Cancer Center at Illinois, University of Illinois, Urbana, Illinois 61801, United States.
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Źródło :
Journal of the American Chemical Society [J Am Chem Soc] 2021 Feb 03; Vol. 143 (4), pp. 2138-2155. Date of Electronic Publication: 2021 Jan 19.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computational Chemistry*
Apoptosis/*drug effects
Triterpenes/*pharmacology
High-Throughput Screening Assays ; Structure-Activity Relationship ; Triterpenes/chemistry
Czasopismo naukowe
Tytuł :
Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug.
Autorzy :
Minaeva V; Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine.
Minaev B; Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine.
Panchenko A; Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine. .
Pasychnik V; Cherkasy Scientific Research Forensic Center of the Ministry of Internal Affairs of Ukraine, Cherkasy, 18009, Ukraine.
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Źródło :
Journal of molecular modeling [J Mol Model] 2021 Jan 02; Vol. 27 (1), pp. 3. Date of Electronic Publication: 2021 Jan 02.
Typ publikacji :
Journal Article
MeSH Terms :
Computational Chemistry*
Models, Molecular*
Methamphetamine/*analogs & derivatives
Magnetic Resonance Spectroscopy ; Methamphetamine/chemistry ; Spectrum Analysis, Raman
Czasopismo naukowe
Tytuł :
A computational approach to design potential siRNA molecules as a prospective tool for silencing nucleocapsid phosphoprotein and surface glycoprotein gene of SARS-CoV-2.
Autorzy :
Chowdhury UF; Department of Biochemistry and Molecular Biology, University of Dhaka, Bangladesh.
Sharif Shohan MU; Department of Biochemistry and Molecular Biology, University of Dhaka, Bangladesh.
Hoque KI; Department of Biochemistry and Molecular Biology, University of Dhaka, Bangladesh.
Beg MA; Department of Genetic Engineering and Biotechnology, University of Dhaka, Bangladesh.
Sharif Siam MK; Department of Pharmacy, Brac University, 66 Mohakhali, Dhaka 1212, Bangladesh.
Moni MA; WHO Collaborating Centre for eHealth, School of Public Health and Community Medicine, Faculty of Medicine, University of New South Wales (UNSW), Sydney, Australia. Electronic address: .
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Źródło :
Genomics [Genomics] 2021 Jan; Vol. 113 (1 Pt 1), pp. 331-343. Date of Electronic Publication: 2020 Dec 13.
Typ publikacji :
Journal Article
MeSH Terms :
Computational Chemistry*
Drug Design*
Molecular Docking Simulation*
RNA Interference*
COVID-19/*therapy
Coronavirus Nucleocapsid Proteins/*genetics
Genetic Therapy/*methods
RNA, Messenger/*antagonists & inhibitors
RNA, Small Interfering/*chemistry
RNA, Viral/*antagonists & inhibitors
SARS-CoV-2/*genetics
Spike Glycoprotein, Coronavirus/*genetics
Argonaute Proteins/chemistry ; Argonaute Proteins/genetics ; Base Composition ; COVID-19/drug therapy ; COVID-19/virology ; Evolution, Molecular ; Gene Expression Regulation, Viral/drug effects ; Humans ; Pandemics ; Phosphoproteins/genetics ; Phylogeny ; RNA Folding ; RNA, Guide/chemistry ; RNA, Guide/genetics ; RNA, Messenger/genetics ; RNA, Small Interfering/pharmacology ; RNA, Small Interfering/therapeutic use ; RNA, Viral/genetics ; SARS-CoV-2/drug effects ; Sequence Alignment ; Thermodynamics
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
Autorzy :
Smith, Daniel G. A. (AUTHOR)
Lolinco, Annabelle T. (AUTHOR)
Glick, Zachary L. (AUTHOR)
Lee, Jiyoung (AUTHOR)
Alenaizan, Asem (AUTHOR)
Barnes, Taylor A. (AUTHOR)
Borca, Carlos H. (AUTHOR)
Di Remigio, Roberto (AUTHOR)
Dotson, David L. (AUTHOR)
Ehlert, Sebastian (AUTHOR)
Heide, Alexander G. (AUTHOR)
Herbst, Michael F. (AUTHOR)
Hermann, Jan (AUTHOR)
Hicks, Colton B. (AUTHOR)
Horton, Joshua T. (AUTHOR)
Hurtado, Adrian G. (AUTHOR)
Kraus, Peter (AUTHOR)
Kruse, Holger (AUTHOR)
Lee, Sebastian J. R. (AUTHOR)
Misiewicz, Jonathon P. (AUTHOR)
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Źródło :
Journal of Chemical Physics. 11/28/2021, Vol. 155 Issue 20, p1-22. 22p.
Czasopismo naukowe
Tytuł :
Enantioselective toxicity and mechanism of chiral fungicide penflufen based on experiments and computational chemistry.
Autorzy :
Di S; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China.
Wang Z; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China.
Cang T; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China.
Xie Y; Institute of Plant Protection and Microbiology, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China.
Zhao H; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China.
Qi P; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China.
Wang X; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China.
Xu H; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China.
Wang X; State Key Laboratory for Managing Biotic and Chemical Threats to the Quality and Safety of Agro-products/ Key Laboratory of Detection for Pesticide Residues and Control of Zhejiang, Institute of Agro-product Safety and Nutrition, Zhejiang Academy of Agricultural Sciences, Hangzhou 310021, PR China; Agricultural Ministry Key Laboratory for Pesticide Residue Detection, Hangzhou 310021, PR China. Electronic address: .
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Źródło :
Ecotoxicology and environmental safety [Ecotoxicol Environ Saf] 2021 Oct 01; Vol. 222, pp. 112534. Date of Electronic Publication: 2021 Jul 23.
Typ publikacji :
Journal Article
MeSH Terms :
Fungicides, Industrial*/toxicity
Anilides ; Botrytis ; Computational Chemistry ; Rhizoctonia ; Stereoisomerism
SCR Organism :
Botrytis cinerea; Rhizoctonia solani
Czasopismo naukowe
Tytuł :
Optimization of green and rapid analytical procedure for the extraction of patulin in fruit juice and dried fruit samples by air-assisted natural deep eutectic solvent-based solidified homogeneous liquid phase microextraction using experimental design and computational chemistry approach.
Autorzy :
Taşpınar H; Sivas Cumhuriyet University, Department of Biochemistry, Sivas, Turkey.
Elik A; Sivas Cumhuriyet University, Department of Chemistry, Sivas, Turkey.
Kaya S; Sivas Cumhuriyet University, Department of Pharmacy, Sivas, Turkey.
Altunay N; Sivas Cumhuriyet University, Department of Biochemistry, Sivas, Turkey. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Oct 01; Vol. 358, pp. 129817. Date of Electronic Publication: 2021 Apr 19.
Typ publikacji :
Journal Article
MeSH Terms :
Fruit and Vegetable Juices*
Fruit/*chemistry
Liquid Phase Microextraction/*methods
Patulin/*isolation & purification
Computational Chemistry ; Green Chemistry Technology ; Hydrogen-Ion Concentration ; Limit of Detection ; Reproducibility of Results ; Research Design ; Solvents/chemistry ; Spectrophotometry, Ultraviolet ; Time Factors
Czasopismo naukowe
Tytuł :
The assessment of three dimensional modelling design for single strand DNA aptamers for computational chemistry application.
Autorzy :
Sabri MZ; Bioengineering Section, Universiti Kuala Lumpur Malaysian Institute of Chemical and Bioengineering Technology (UniKL MICET), Lot 1988, Bandar Vendor Taboh Naning, 78000 Alor Gajah, Melaka, Malaysia. Electronic address: .
Hamid AAA; Department of Biotechnology, Kulliyyah of Science, International Islamic University Malaysia (IIUM), Bandar Indera Mahkota, 25200 Kuantan, Pahang, Malaysia.
Hitam SMS; Bioengineering Section, Universiti Kuala Lumpur Malaysian Institute of Chemical and Bioengineering Technology (UniKL MICET), Lot 1988, Bandar Vendor Taboh Naning, 78000 Alor Gajah, Melaka, Malaysia.
Rahim MZA; Technical Foundation Section, Universiti Kuala Lumpur Malaysian Institute of Chemical and Bioengineering Technology (UniKL MICET), Lot 1988, Bandar Vendor Taboh Naning, 78000, Alor Gajah, Melaka, Malaysia.
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Dec; Vol. 267, pp. 106492. Date of Electronic Publication: 2020 Oct 02.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Computational Chemistry*
Molecular Dynamics Simulation*
Aptamers, Nucleotide/*chemical synthesis
DNA/*chemistry
Aptamers, Nucleotide/chemistry ; Nuclear Magnetic Resonance, Biomolecular
Czasopismo naukowe
Tytuł :
Structure elucidation of small organic molecules by contemporary computational chemistry methods.
Autorzy :
Kim CS; School of Pharmacy, Sungkyunkwan University, Suwon, 16419, Republic of Korea. .
Oh J; Department of Chemistry, Yale University, New Haven, CT, 06520, USA.; Chemical Biology Institute, Yale University, West Haven, CT, 06516, USA.
Lee TH; School of Pharmacy, Sungkyunkwan University, Suwon, 16419, Republic of Korea.
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Źródło :
Archives of pharmacal research [Arch Pharm Res] 2020 Nov; Vol. 43 (11), pp. 1114-1127. Date of Electronic Publication: 2020 Oct 29.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Computational Chemistry*
Drug Discovery*
Organic Chemicals/*chemistry
Molecular Structure ; Organic Chemicals/pharmacology ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Differentiable biology: using deep learning for biophysics-based and data-driven modeling of molecular mechanisms.
Autorzy :
AlQuraishi M; Department of Systems Biology, Columbia University, New York, NY, USA. .; Laboratory of Systems Pharmacology, Department of Systems Biology, Harvard Medical School, Boston, MA, USA. .
Sorger PK; Laboratory of Systems Pharmacology, Department of Systems Biology, Harvard Medical School, Boston, MA, USA. .
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Źródło :
Nature methods [Nat Methods] 2021 Oct; Vol. 18 (10), pp. 1169-1180. Date of Electronic Publication: 2021 Oct 04.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Review
MeSH Terms :
Deep Learning*
Neural Networks, Computer*
Biophysics/*methods
Computational Biology/*instrumentation
Computational Biology/*methods
Computational Chemistry ; Models, Chemical ; Pattern Recognition, Automated ; Protein Conformation ; Proteins/chemistry
Czasopismo naukowe
Tytuł :
Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study.
Autorzy :
Alkorta I; Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.
Elguero J; Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.
Trujillo C; Trinity Biomedical Sciences Institute, School of Chemistry, Trinity Dublin College, D02 R590 Dublin 2, Ireland.
Sánchez-Sanz G; Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2, Ireland.; School of Chemistry, University College Dublin, Belfield, D02 HP83 Dublin 4, Ireland.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2020 Oct 28; Vol. 21 (21). Date of Electronic Publication: 2020 Oct 28.
Typ publikacji :
Journal Article
MeSH Terms :
Computational Chemistry*
Models, Molecular*
Anions/*chemistry
Anions/*metabolism
Pyrazoles/*chemistry
Pyrazoles/*metabolism
Crystallography, X-Ray ; Hydrogen Bonding ; Molecular Conformation ; Thermodynamics
Czasopismo naukowe

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