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1دورية أكاديمية
المصدر: Nature Communications, Vol 15, Iss 1, Pp 1-14 (2024)
مصطلحات موضوعية: Science
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2041-1723
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2دورية أكاديمية
المؤلفون: Moussa Gueye, Madushanka Manathunga, Damianos Agathangelou, Yoelvis Orozco, Marco Paolino, Stefania Fusi, Stefan Haacke, Massimo Olivucci, Jérémie Léonard
المصدر: Nature Communications, Vol 9, Iss 1, Pp 1-8 (2018)
مصطلحات موضوعية: Science
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2041-1723
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المصدر: Journal of Chemical Information and Modeling. 63:711-717
مصطلحات موضوعية: General Chemical Engineering, General Chemistry, Library and Information Sciences, Computer Science Applications
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مصطلحات موضوعية: open-source software, quantum mechanics, GPU, high-performance computing, electronic structure, performance optimization, QM/MM, DFT, molecular mechanics, molecular dynamics, QUICK, multiscale, parallelization, molecular simulations, AMBER, density functional theory
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::281c29570f2c306f1f521b5db14c3c6d
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المصدر: Journal of Chemical Information and Modeling. 61:2109-2115
مصطلحات موضوعية: Multi-core processor, 010304 chemical physics, Application programming interface, Computer science, Interface (Java), Physics, General Chemical Engineering, Proteins, Water, General Chemistry, Molecular Dynamics Simulation, Library and Information Sciences, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Computational science, QM/MM, 010404 medicinal & biomolecular chemistry, Microcanonical ensemble, Kernel (linear algebra), 0103 physical sciences, Benchmark (computing), Quantum, Software
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المؤلفون: Xuchun Yang, Madushanka Manathunga, Samer Gozem, Jérémie Léonard, Tadeusz Andruniów, Massimo Olivucci
المساهمون: Bowling Green State University (BGSU), Georgia State University, University System of Georgia (USG), Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Wroclaw University of Science and Technology, Università degli Studi di Siena = University of Siena (UNISI), Institut d’Etudes Avancées de l’Université de Strasbourg - Institute for Advanced Study (USIAS), Université de Strasbourg (UNISTRA), Léonard, Jérémie
المصدر: Nature Chemistry
Nature Chemistry, 2022, 14, pp.441-449. ⟨10.1038/s41557-022-00892-6⟩مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Rhodopsin, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Isomerism, General Chemical Engineering, Static Electricity, Animals, General Chemistry, Amino Acid Sequence
وصف الملف: application/pdf
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المؤلفون: Andreas Goetz, Yipu Miao, Madushanka Manathunga, Kenneth M. Merz, Dawei Mu
المصدر: Journal of Chemical Theory and Computation. 16:4315-4326
مصطلحات موضوعية: 010304 chemical physics, Computer science, Computation, Graphics processing unit, Double-precision floating-point format, Grid, 01 natural sciences, Computer Science Applications, Computational science, Acceleration, Octree, Kernel (image processing), Kernel (statistics), 0103 physical sciences, Point (geometry), Density functional theory, Central processing unit, Physical and Theoretical Chemistry
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المؤلفون: Adam J. Jenkins, Yoelvis Orozco-Gonzalez, Babak Borhan, James H. Geiger, Massimo Olivucci, Delmar S. Larsen, Madushanka Manathunga, Alireza Ghanbarpour
المصدر: The journal of physical chemistry letters, vol 11, iss 11
J Phys Chem Lettمصطلحات موضوعية: Rhodopsin, Light, Photoisomerization, Double bond, Receptors, Retinoic Acid, Retinoic Acid, Protonation, Photochemistry, Article, chemistry.chemical_compound, Isomerism, Receptors, Ultrafast laser spectroscopy, General Materials Science, Physical and Theoretical Chemistry, Eye Disease and Disorders of Vision, Schiff Bases, chemistry.chemical_classification, Schiff base, biology, Spectrum Analysis, Neurosciences, Retinal, chemistry, Physical Sciences, Chemical Sciences, biology.protein, Quantum Theory, Isomerization
وصف الملف: application/pdf
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المؤلفون: Madushanka Manathunga, Andreas W. Götz, Kenneth M. Merz
المصدر: Current Opinion in Structural Biology. 75:102417
مصطلحات موضوعية: Binding Sites, Structural Biology, Drug Design, Drug Discovery, Quantum Theory, Molecular Biology
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