Temat: "COMPUTATIONAL chemistry" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Design and Synthesis of D 3 R Bitopic Ligands with Flexible Secondary Binding Fragments: Radioligand Binding and Computational Chemistry Studies.
Autorzy:: Tian GL; Division of Nuclear Medicine and Clinical Molecular Imaging, Department of Radiology, Perelman School of Medicine, University of Pennsylvania, Philadelphia, PA 19104, USA.
Hsieh CJ; Division of Nuclear Medicine and Clinical Molecular Imaging, Department of Radiology, Perelman School of Medicine, University of Pennsylvania, Philadelphia, PA 19104, USA.
Taylor M; Department of Pharmacology and Neuroscience, University of North Texas Health Science Center, Fort Worth, TX 76107, USA.
Lee JY; Division of Nuclear Medicine and Clinical Molecular Imaging, Department of Radiology, Perelman School of Medicine, University of Pennsylvania, Philadelphia, PA 19104, USA.
Luedtke RR; Department of Pharmacology and Neuroscience, University of North Texas Health Science Center, Fort Worth, TX 76107, USA.
Mach RH; Division of Nuclear Medicine and Clinical Molecular Imaging, Department of Radiology, Perelman School of Medicine, University of Pennsylvania, Philadelphia, PA 19104, USA.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2023 Dec 24; Vol. 29 (1). Date of Electronic Publication: 2023 Dec 24.
Typ publikacji:: Journal Article
MeSH Terms:: Computational Chemistry*
Nitrogen*
Ligands ; Research Design

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Skocz do pozycji: 2.

Tytuł:: The comparison of the speed of solving chemistry calculation tasks in the traditional way and with the use of ICT.
Autorzy:: Dojer B; .
Šorgo A; .
Kristl M; .; Pokaż więcej
Źródło:: Acta chimica Slovenica [Acta Chim Slov] 2023 Dec 04; Vol. 70 (4), pp. 690-698. Date of Electronic Publication: 2023 Dec 04.
Typ publikacji:: Journal Article
MeSH Terms:: Students*
Computational Chemistry*
Humans

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Skocz do pozycji: 3.

Tytuł:: Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods.
Autorzy:: Crișan G; Faculty of Physics, Babeș-Bolyai University, Str. M. Kogălniceanu 1, RO-400084 Cluj-Napoca, Romania.; Department of Nuclear Medicine, County Clinical Hospital, Clinicilor 3-5, RO-400006 Cluj-Napoca, Romania.
Stan Ș; Faculty of Physics, Babeș-Bolyai University, Str. M. Kogălniceanu 1, RO-400084 Cluj-Napoca, Romania.
Chiș V; Faculty of Physics, Babeș-Bolyai University, Str. M. Kogălniceanu 1, RO-400084 Cluj-Napoca, Romania.; Institute for Research, Development and Innovation in Applied Natural Sciences, Babeș-Bolyai University, Str. Fântânele 30, RO-400327 Cluj-Napoca, Romania.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2024 Mar 28; Vol. 29 (7). Date of Electronic Publication: 2024 Mar 28.
Typ publikacji:: Journal Article
MeSH Terms:: Radiopharmaceuticals*
Nitroimidazoles*
Computational Chemistry ; Electronics

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Skocz do pozycji: 4.

Tytuł:: The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry.
Autorzy:: Rozza AM; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, 1111, Budapest Műegyetem rakpart 3., Hungary.; Department of Biotechnology, Faculty of Agriculture, Al-Azhar University, Cairo, 11651, Egypt.
Papp M; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, 1111, Budapest Műegyetem rakpart 3., Hungary.
McFarlane NR; Department of Chemistry, KU Leuven, 3001, Leuven, Celestijnenlaan 200 f- box 2404, Belgium.
Harvey JN; Department of Chemistry, KU Leuven, 3001, Leuven, Celestijnenlaan 200 f- box 2404, Belgium.
Oláh J; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, 1111, Budapest Műegyetem rakpart 3., Hungary.; Pokaż więcej
Źródło:: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2022 Sep 01; Vol. 28 (49), pp. e202200930. Date of Electronic Publication: 2022 Jul 11.
Typ publikacji:: Journal Article
MeSH Terms:: Computational Chemistry*
Hemeproteins*/chemistry
Heme/chemistry ; Humans ; Nitric Oxide/chemistry ; Protein Binding ; Soluble Guanylyl Cyclase/chemistry ; Soluble Guanylyl Cyclase/metabolism

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Skocz do pozycji: 5.

Tytuł:: CADMA-Chem: A Computational Protocol Based on Chemical Properties Aimed to Design Multifunctional Antioxidants.
Autorzy:: Guzman-Lopez EG; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City 09310, Mexico.
Reina M; Departamento de Química Inorgánica y Nuclear, Facultad de Química, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico.
Perez-Gonzalez A; CONACYT-Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City 09310, Mexico.
Francisco-Marquez M; Instituto Politécnico Nacional-UPIICSA, Té 950, Col. Granjas México, Mexico City 08400, Mexico.
Hernandez-Ayala LF; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City 09310, Mexico.
Castañeda-Arriaga R; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City 09310, Mexico.
Galano A; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City 09310, Mexico.; Pokaż więcej
Źródło:: International journal of molecular sciences [Int J Mol Sci] 2022 Oct 31; Vol. 23 (21). Date of Electronic Publication: 2022 Oct 31.
Typ publikacji:: Journal Article
MeSH Terms:: Antioxidants*/chemistry
Computational Chemistry*/methods
Humans ; Acetylcholinesterase/metabolism ; Alzheimer Disease/drug therapy ; Catechol O-Methyltransferase/metabolism ; Cholinesterase Inhibitors/pharmacology ; Oxidative Stress

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Skocz do pozycji: 6.

Tytuł:: Definition of the Acceptor Substrate Binding Specificity in Plant Xyloglucan Endotransglycosylases Using Computational Chemistry.
Autorzy:: Stratilová B; Institute of Chemistry, Slovak Academy of Sciences, SK-84538 Bratislava, Slovakia.
Stratilová E; Institute of Chemistry, Slovak Academy of Sciences, SK-84538 Bratislava, Slovakia.
Hrmova M; Jiangsu Collaborative Innovation Centre for Regional Modern Agriculture and Environmental Protection, School of Life Science, Huaiyin Normal University, Huai'an 223300, China.; School of Agriculture, Food and Wine & Waite Research Institute, University of Adelaide, Glen Osmond, SA 5064, Australia.
Kozmon S; Institute of Chemistry, Slovak Academy of Sciences, SK-84538 Bratislava, Slovakia.; Medical Vision o.z., SK-82108 Bratislava, Slovakia.; Pokaż więcej
Źródło:: International journal of molecular sciences [Int J Mol Sci] 2022 Oct 05; Vol. 23 (19). Date of Electronic Publication: 2022 Oct 05.
Typ publikacji:: Journal Article
MeSH Terms:: Computational Chemistry*
beta-Glucans*
Glucose ; Glycosylation ; Glycosyltransferases/metabolism ; Mannose ; Molecular Docking Simulation ; Plants/metabolism ; Polysaccharides/metabolism ; Substrate Specificity ; Xylans/chemistry ; Xylose

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Skocz do pozycji: 7.

Tytuł:: Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning.
Autorzy:: Janela T; Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, D-53115 Bonn, Germany.
Takeuchi K; Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, D-53115 Bonn, Germany.
Bajorath J; Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, D-53115 Bonn, Germany.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2022 Apr 04; Vol. 27 (7). Date of Electronic Publication: 2022 Apr 04.
Typ publikacji:: Journal Article
MeSH Terms:: Computational Chemistry*
Machine Learning*
Chemistry, Pharmaceutical ; Molecular Conformation

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Skocz do pozycji: 8.

Tytuł:: Resonance-Assisted Hydrogen Bond-Revisiting the Original Concept in the Context of Its Criticism in the Literature.
Autorzy:: Domagała M; Department of Physical Chemistry, Faculty of Chemistry, University of Łódź, Pomorska 163/165, 90236 Łódź, Poland.
Simon S; Institut de Química Computacional I Catàlisi, Departament de Química, Universitat de Girona, C/Ma Aurèlia Capmany, 69, 17003 Girona, Spain.
Palusiak M; Department of Physical Chemistry, Faculty of Chemistry, University of Łódź, Pomorska 163/165, 90236 Łódź, Poland.; Pokaż więcej
Źródło:: International journal of molecular sciences [Int J Mol Sci] 2021 Dec 26; Vol. 23 (1). Date of Electronic Publication: 2021 Dec 26.
Typ publikacji:: Journal Article
MeSH Terms:: Computational Chemistry*
Electrons*
Hydrogen Bonding*
Models, Molecular*
Vibration

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Skocz do pozycji: 9.

Tytuł:: Bioinformatics and computational chemistry approaches to explore the mechanism of the anti-depressive effect of ligustilide.
Autorzy:: Zhang K; Department of Respiratory and Critical Care Medicine, First Affiliated Hospital of Xi'an Jiaotong University, 277#, Yanta West Road, Xi'an, 710061, Shaanxi, People's Republic of China.
Zhang C; Department of Respiratory and Critical Care Medicine, First Affiliated Hospital of Xi'an Jiaotong University, 277#, Yanta West Road, Xi'an, 710061, Shaanxi, People's Republic of China.
Teng X; Department of Respiratory and Critical Care Medicine, First Affiliated Hospital of Xi'an Jiaotong University, 277#, Yanta West Road, Xi'an, 710061, Shaanxi, People's Republic of China.
Wang K; Department of Respiratory and Critical Care Medicine, First Affiliated Hospital of Xi'an Jiaotong University, 277#, Yanta West Road, Xi'an, 710061, Shaanxi, People's Republic of China.
Chen M; Department of Respiratory and Critical Care Medicine, First Affiliated Hospital of Xi'an Jiaotong University, 277#, Yanta West Road, Xi'an, 710061, Shaanxi, People's Republic of China. .; Pokaż więcej
Źródło:: Scientific reports [Sci Rep] 2023 Apr 03; Vol. 13 (1), pp. 5417. Date of Electronic Publication: 2023 Apr 03.
Typ publikacji:: Journal Article
MeSH Terms:: Mitogen-Activated Protein Kinase 14*
Drugs, Chinese Herbal*/pharmacology
Drugs, Chinese Herbal*/therapeutic use
Humans ; Computational Chemistry ; Molecular Docking Simulation ; Phosphatidylinositol 3-Kinases ; Proto-Oncogene Proteins c-akt ; Computational Biology

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Skocz do pozycji: 10.

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.; Pokaż więcej
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

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Skocz do pozycji: 11.

Tytuł:: Natural remedies medicine derived from flaxseed (secoisolariciresinol diglucoside, lignans, and α-linolenic acid) improve network targeting efficiency of diabetic heart conditions based on computational chemistry techniques and pharmacophore modeling.
Autorzy:: Hajibabaie F; Department of Physiology, Medicinal Plants Research Center, Isfahan (Khorasgan) Branch, Islamic Azad University, Isfahan, Iran.
Abedpoor N; Department of Physiology, Medicinal Plants Research Center, Isfahan (Khorasgan) Branch, Islamic Azad University, Isfahan, Iran.
Safavi K; Department of Plant Biotechnology, Medicinal Plants Research Centre, Isfahan (Khorasgan) Branch, Islamic Azad University, Isfahan, Iran.
Taghian F; Department of Sports Physiology, Faculty of Sports Sciences, Isfahan (Khorasgan) Branch, Islamic Azad University, Isfahan, Iran.; Pokaż więcej
Źródło:: Journal of food biochemistry [J Food Biochem] 2022 Dec; Vol. 46 (12), pp. e14480. Date of Electronic Publication: 2022 Oct 14.
Typ publikacji:: Journal Article
MeSH Terms:: Flax*/chemistry
Lignans*/chemistry
Diabetes Mellitus*
alpha-Linolenic Acid ; Sirtuin 1 ; Tumor Necrosis Factor-alpha ; Pharmacophore ; Computational Chemistry ; Interleukin-6 ; Phytochemicals

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Skocz do pozycji: 12.

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.; Pokaż więcej
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

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Skocz do pozycji: 13.

Tytuł:: Computational and Crystallographic Examination of Naphthoquinone Based Diarylethene Photochromes.
Autorzy:: Patel DG; Department of Chemistry, the Pennsylvania State University at Hazleton, Hazleton, PA 18202, USA.
Boggio-Pasqua M; Laboratoire de Chimie et Physique Quantiques, CNRS/Université Paul Sabatier, 31062 Toulouse, France.
Mitchell TB; Department of Chemistry, the State University of New York at Buffalo, Buffalo, NY 14260-3000, USA.
Walton IM; Department of Chemistry, the State University of New York at Buffalo, Buffalo, NY 14260-3000, USA.
Quigley WR; Department of Chemistry, the Pennsylvania State University at Hazleton, Hazleton, PA 18202, USA.
Novak FA; Department of Chemistry, the Pennsylvania State University at Hazleton, Hazleton, PA 18202, USA.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2020 Jun 05; Vol. 25 (11). Date of Electronic Publication: 2020 Jun 05.
Typ publikacji:: Journal Article
MeSH Terms:: Computational Chemistry*
Crystallography, X-Ray*
Ethylenes/*chemistry
Naphthoquinones/*chemistry
Light ; Molecular Conformation ; Molecular Structure ; Photochemical Processes ; Ultraviolet Rays

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Skocz do pozycji: 14.

Tytuł:: How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs.
Autorzy:: Garofalo M; Department of Pharmaceutical and Pharmacological Sciences, University of Padova, 35131 Padova, Italy.
Grazioso G; Department of Pharmaceutical Sciences, University of Milano, 20133 Milan, Italy.
Cavalli A; Swiss Institute of Bioinformatics, 1015 Lausanne, Switzerland.; Institute for Research in Biomedicine (IRB), Università della Svizzera Italiana (USI), 6500 Bellinzona, Switzerland.
Sgrignani J; Institute for Research in Biomedicine (IRB), Università della Svizzera Italiana (USI), 6500 Bellinzona, Switzerland.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2020 Apr 10; Vol. 25 (7). Date of Electronic Publication: 2020 Apr 10.
Typ publikacji:: Journal Article; Review
MeSH Terms:: Computational Chemistry*/methods
Drug Delivery Systems*
Drug Design*
Drug Development*/methods
Antineoplastic Agents/*chemistry
Antineoplastic Agents/*pharmacology
Humans ; Models, Molecular ; Structure-Activity Relationship

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Skocz do pozycji: 15.

Tytuł:: ChemOS: An orchestration software to democratize autonomous discovery.
Autorzy:: Roch LM; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States of America.
Häse F; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States of America.
Kreisbeck C; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States of America.
Tamayo-Mendoza T; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States of America.
Yunker LPE; Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada.
Hein JE; Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada.
Aspuru-Guzik A; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States of America.; Department of Chemistry and Computer Science, University of Toronto, Toronto, Ontario, Canada.; Vector Institute for Artificial Intelligence, Toronto, Ontario, Canada.; Canadian Institute of Advanced Research, Toronto, Ontario, Canada.; Pokaż więcej
Źródło:: PloS one [PLoS One] 2020 Apr 16; Vol. 15 (4), pp. e0229862. Date of Electronic Publication: 2020 Apr 16 (Print Publication: 2020).
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:: Artificial Intelligence*
Computational Chemistry*
Software*
Chromatography, High Pressure Liquid/*statistics & numerical data
Algorithms ; Automation/methods ; Internet of Things ; Robotics

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Skocz do pozycji: 16.

Tytuł:: Glycerol as Alternative Co-Solvent for Water Extraction of Polyphenols from Carménère Pomace: Hot Pressurized Liquid Extraction and Computational Chemistry Calculations.
Autorzy:: Huamán-Castilla NL; Chemical and Bioprocess Engineering Department, School of Engineering, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, P.O. Box 306, Santiago 7820436, Chile.; Escuela de Ingeniería Agroindustrial, Universidad Nacional de Moquegua, Prolongación calle Ancash s/n, Moquegua 18001, Peru.
Mariotti-Celis MS; Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación, Universidad Tecnológica Metropolitana, Ignacio Valdivieso 2409, P.O. Box 9845, Santiago 8940577, Chile.
Martínez-Cifuentes M; Centro Integrativo de Biología y Química Aplicada (CIBQA), Escuela de Tecnología Médica, Facultad de Ciencias de la Salud, Universidad Bernardo O'Higgins, General Gana 1702, Santiago 8370993, Chile.
Pérez-Correa JR; Chemical and Bioprocess Engineering Department, School of Engineering, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, P.O. Box 306, Santiago 7820436, Chile.; Pokaż więcej
Źródło:: Biomolecules [Biomolecules] 2020 Mar 20; Vol. 10 (3). Date of Electronic Publication: 2020 Mar 20.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Computational Chemistry*
Glycerol/*chemistry
Plant Extracts/*chemistry
Polyphenols/*isolation & purification
Vitis/*chemistry
Polyphenols/chemistry ; Solvents/chemistry

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Skocz do pozycji: 17.

Tytuł:: Conformational analysis of macrocycles: comparing general and specialized methods.
Autorzy:: Olanders G; Department of Medicinal Chemistry, Uppsala University, BMC, Box 574, 751 23, Uppsala, Sweden.
Alogheli H; Department of Medicinal Chemistry, Uppsala University, BMC, Box 574, 751 23, Uppsala, Sweden.
Brandt P; Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden.
Karlén A; Department of Medicinal Chemistry, Uppsala University, BMC, Box 574, 751 23, Uppsala, Sweden. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Mar; Vol. 34 (3), pp. 231-252. Date of Electronic Publication: 2020 Jan 21.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Computational Chemistry*
Drug Discovery*
Protein Conformation*
Proteins/*chemistry
Crystallography, X-Ray ; Drug Design ; Humans ; Ligands ; Molecular Dynamics Simulation ; Thermodynamics

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Skocz do pozycji: 18.

Tytuł:: Software to obtain spatially localized functions from different radial functions.
Autorzy:: Sánchez-Márquez J; Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, 11510, Puerto Real, Cádiz, Spain.
García V; Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, 11510, Puerto Real, Cádiz, Spain.
Zorrilla D; Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, 11510, Puerto Real, Cádiz, Spain. .
Fernández M; Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, 11510, Puerto Real, Cádiz, Spain.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Mar; Vol. 34 (3), pp. 267-280. Date of Electronic Publication: 2020 Jan 02.
Typ publikacji:: Journal Article
MeSH Terms:: Computational Chemistry*
Quantum Theory*
Software*
Algorithms

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Skocz do pozycji: 19.

Tytuł:: Effect of space diffuser on flow characteristics of a centrifugal pump by computational fluid dynamic analysis.
Autorzy:: Liu YY; The College of Information, Mechanical and Electrical Engineering, Shanghai Normal University, Shanghai, China.
Yang G; The College of Information, Mechanical and Electrical Engineering, Shanghai Normal University, Shanghai, China.
Xu Y; The College of Information, Mechanical and Electrical Engineering, Shanghai Normal University, Shanghai, China.
Peng F; The College of Information, Mechanical and Electrical Engineering, Shanghai Normal University, Shanghai, China.
Wang LQ; Institute of Process Equipment, Zhejiang University, Hangzhou, China.; Pokaż więcej
Źródło:: PloS one [PLoS One] 2020 Feb 03; Vol. 15 (2), pp. e0228051. Date of Electronic Publication: 2020 Feb 03 (Print Publication: 2020).
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Computational Chemistry*
Hydrodynamics*
Ultracentrifugation*
Computer Simulation ; Equipment Design ; Humans ; Physical Phenomena ; Pressure

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Skocz do pozycji: 20.

Tytuł:: Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study.
Autorzy:: Brovarets' OO; Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv, Ukraine.
Hovorun DM; Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv, Ukraine.; Department of Molecular Biotechnology and Bioinformatics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine.; Pokaż więcej
Źródło:: PloS one [PLoS One] 2019 Nov 21; Vol. 14 (11), pp. e0224762. Date of Electronic Publication: 2019 Nov 21 (Print Publication: 2019).
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Computational Chemistry*
Models, Molecular*
Protons*
Quantum Theory*
Quercetin/*chemistry
Isomerism ; Thermodynamics

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