Littérature scientifique sur le sujet « In silico calculations »
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Articles de revues sur le sujet "In silico calculations"
Triveni, S., C. Naresh Babu, E. Bhargav et M. Vijaya Jyothi. « in silico Design, ADME Prediction, Molecular Docking, Synthesis of Novel Triazoles, Indazoles & ; Aminopyridines and in vitro Evaluation of Antitubercular Activity ». Asian Journal of Chemistry 32, no 11 (2020) : 2713–21. http://dx.doi.org/10.14233/ajchem.2020.22790.
Texte intégralHerrera-Calderon, Oscar, Andres F. Yepes-Pérez, Jorge Quintero-Saumeth, Juan Pedro Rojas-Armas, Miriam Palomino-Pacheco, José Manuel Ortiz-Sánchez, Edwin César Cieza-Macedo et al. « Carvacrol : An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer ». Evidence-Based Complementary and Alternative Medicine 2020 (26 octobre 2020) : 1–12. http://dx.doi.org/10.1155/2020/8830665.
Texte intégralMaillard, Julien F., Johann Le Maître, Christopher P. Rüger, Mark Ridgeway, Christopher J. Thompson, Benoit Paupy, Marie Hubert-Roux, Melvin Park, Carlos Afonso et Pierre Giusti. « Structural analysis of petroporphyrins from asphaltene by trapped ion mobility coupled with Fourier transform ion cyclotron resonance mass spectrometry ». Analyst 146, no 13 (2021) : 4161–71. http://dx.doi.org/10.1039/d1an00140j.
Texte intégralHajzer, Viktória, Roman Fišera, Attila Latika, Július Durmis, Jakub Kollár, Vladimír Frecer, Zuzana Tučeková et al. « Stereoisomers of oseltamivir – synthesis, in silico prediction and biological evaluation ». Organic & ; Biomolecular Chemistry 15, no 8 (2017) : 1828–41. http://dx.doi.org/10.1039/c6ob02673g.
Texte intégralChen, Zihao, et Kristen A. Fichthorn. « Adsorption of alkylamines on Cu surfaces : identifying ideal capping molecules using first-principles calculations ». Nanoscale 13, no 44 (2021) : 18536–45. http://dx.doi.org/10.1039/d1nr05759f.
Texte intégralKawczak, Piotr, Leszek Bober et Tomasz Bączek. « Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones ». Combinatorial Chemistry & ; High Throughput Screening 21, no 7 (15 novembre 2018) : 468–75. http://dx.doi.org/10.2174/1386207321666180827105856.
Texte intégralAguilera-Porta, Neus, Giovanni Granucci, Jordi Muñoz-Muriedas et Ines Corral. « Can in silico calculations assess phototoxicity of non-steroidal anti-inflammatory drugs ? » Toxicology Letters 280 (octobre 2017) : S282. http://dx.doi.org/10.1016/j.toxlet.2017.07.788.
Texte intégralPitera, Jed W., et Peter A. Kollman. « Exhaustive mutagenesis in silico : Multicoordinate free energy calculations on proteins and peptides ». Proteins : Structure, Function, and Genetics 41, no 3 (2000) : 385–97. http://dx.doi.org/10.1002/1097-0134(20001115)41:3<385 ::aid-prot100>3.0.co;2-r.
Texte intégralManolov, Stanimir, Iliyan Ivanov et Dimitar Bojilov. « Microwave-assisted synthesis of 1,2,3,4-tetrahydroisoquinoline sulfonamide derivatives and their biological evaluation ». Journal of the Serbian Chemical Society, no 00 (2020) : 76. http://dx.doi.org/10.2298/jsc200802076m.
Texte intégralFaletrov, Y. V., V. O. Maliugin, N. S. Frolova et V. M. Shkumatov. « <i>In silico</i> ; evaluation of new affine interactions of methylcoumarin with cytochromes P450 ». Proceedings of the National Academy of Sciences of Belarus, Chemical Series 58, no 2 (8 juin 2022) : 186–90. http://dx.doi.org/10.29235/1561-8331-2022-58-2-186-190.
Texte intégralThèses sur le sujet "In silico calculations"
Elisée, Eddy. « Towards in silico prediction of mutations related to antibiotic resistance ». Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLS350.
Texte intégralAntibiotic resistance is a global concern threatening worldwide health. Indeed, if we don't change our overconsumption of antibiotics, the current situation could worsen until a "post-antibiotic" era in which existing treatment would be ineffective against microbial infections. Despite the natural occurrence of antibiotic resistance, the misuse of antibiotics is speeding up the process. Furthermore, presence of multi-resistant pathogens negates the effect of modern treatments and usual surgeries (caesarean sections, organ transplantations...) might be riskier in the future, or even lethal. That's why, common guidelines have to be edicted by health authorities in order to control antibiotic use at every level of society, from individuals to healthcare industry including health professionals and agriculture sector. As for scientific research, new strategies have to be considered in order to limit the spread of antibiotic resistance. In that context, the presented thesis aimed at developing a protocol to predict, by free energy calculations, β-lactamase mutations which could promote the hydolysis of β-lactams antibiotics. In order to achieve that, we developed several methodological approaches including: (1) new parameters for zinc enzymes implemented in OPLS-AA force field and thereafter validated using molecular dynamics simulations of representative zinc-containing metalloenzymes, (2) a protocol to parameterize covalent ligands in order to analyze the dynamical behavior of some β-lactams in CMY-136, a novel β-lactamase recently characterized in our laboratory, and (3) a pmx-based free energy protocol. The latter was also assessed through several international blinded prediction challenges, and finally used to find out why carbamylation of the catalytic serine is not observed in certain OXA enzymes. Throughout this work, we made significant improvements in our protocol, and now everything is in place for an exhaustive prediction of possible mutations in β-lactamases
Ahmad, Shah Masood. « Filling the Structure-Reactivity Gap : in silico approaches to rationalize the design of molecular catalysts ». Doctoral thesis, Università degli studi di Padova, 2019. http://hdl.handle.net/11577/3422346.
Texte intégral黃新祥 et Sun-cheung Wong. « Ab initio calculations of silicon clusters ». Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1998. http://hub.hku.hk/bib/B3122197X.
Texte intégralWong, Sun-cheung. « Ab initio calculations of silicon clusters ». Hong Kong : University of Hong Kong, 1998. http://sunzi.lib.hku.hk/hkuto/record.jsp?B20192708.
Texte intégralWright, K. T. « Electrical transport calculations for off-axis silicon ». Thesis, Cardiff University, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373877.
Texte intégralWu, Wei. « Exchange calculations between donors in silicon and metal-phthalocyanine dimer ». Thesis, University College London (University of London), 2007. http://discovery.ucl.ac.uk/1445188/.
Texte intégralMarkevich, Alexander. « Ab-initio calculations of diffusion barriers of small vacancy clusters in silicon ». Master's thesis, Universidade de Aveiro, 2009. http://hdl.handle.net/10773/2288.
Texte intégralEsta tese apresenta os resultados de um programa de investigação sobre a difusão da lacuna, bi-lacuna e tri-lacuna em silício utilizando simulações numéricas pelo método da teoria do funcional da densidade. Este método está implementado na forma de um programa informático referido como AIMPRO (Ab Initio Modelling PROgram). Para o cálculo dos pontos cela dos mecanismos de difusão foi usado o método “Nudged Elastic Band”. As condições fronteira dos problemas foram impostas recorrendo à utilização de agregados esféricos de silício com 275 atomos, cuja superfície foi saturada por ligações Si-H. As lacunas foram então introduzidas no centro destes agregados. Os valores calculados das barreiras de difusão para a lacuna simples e para a bi-lacuna são respectivamente 0.68 e 1.75 eV. Estes valores apresentam um acordo razoável com os obtidos experimentalmente e obtidos em outros cálculos anteriores. A barreira de difusão da tri-lacuna foi, de acordo com a literatura disponível, calculada pela primeira vêz. O mecanismo de difusão mais favorável apresenta uma barreira de 2.2 eV. No seguimento dos resultados para a lacuna e bi-lacuna, pensamos que este resultado sobrestima a barreira em cerca de 0.25 eV, colocando a nossa melhor estimativa em 1.9- 2.0 eV. Varias fontes de erro nos resultados são comentadas, assim como são sugeridas várias formas de as evitar. ABSTRACT: This work presents the results of a computational investigation into the diffusion of the single vacancy (V) and small vacancy clusters, divacancy (V2) and trivacancy (V3), in silicon. The calculations were performed principally using local density functional theory as implemented by the AIMPRO (Ab Initio Modelling PROgram) code. The Nudged Elastic Band Method was used for elucidating diffusion paths and obtaining the energy barriers for diffusion of the defects considered. Based on ab-initio calculations with H-terminated Si clusters with 275 host atoms, diffusion paths for neutral Vn (n = 1 to 3) defects were found. Calculated values of the activation energy for the diffusion of the Si vacancy and divacancy are 0.68 and 1.75 eV, respectively. These values are in a reasonable agreement with those derived from experimental and previous ab-initio modelling studies. The diffusion of trivacancy in Si has been modelled for the first time. The diffusion barrier of V3 along the proposed diffusion path was found to be about 2.2 eV. This result comes overestimated as the experimental data indicates that the values of diffusion barriers for divacancy and trivacancy in Si should be similar. Probable sources of the calculation errors have been considered and possible ways to surmount these difficulties are proposed.
Foster, A. S., M. A. Gosálvez, T. Hynninen, R. M. Nieminen et K. Sato. « First-principles calculations of Cu adsorption on an H-terminated Si surface ». American Physical Society, 2007. http://hdl.handle.net/2237/11269.
Texte intégralCorsetti, Fabiano. « On the properties of point defects in silicon nanostructures from ab initio calculations ». Thesis, Imperial College London, 2012. http://hdl.handle.net/10044/1/9754.
Texte intégralDiebel, Milan. « Application of ab-initio calculations to modeling of nanoscale diffusion and activation in silicon / ». Thesis, Connect to this title online ; UW restricted, 2004. http://hdl.handle.net/1773/9727.
Texte intégralLivres sur le sujet "In silico calculations"
Townsend, Lawrence W. Optical model calculations of 14.6A GeV silicon fragmentation cross sections. Hampton, Va : Langley Research Center, 1993.
Trouver le texte intégralK, Tripathi Ram, Khan Ferdous et United States. National Aeronautics and Space Administration. Scientific and Technical Information Program., dir. Optical model calculations of 14.6A GeV silicon fragmentation cross sections. [Washington, DC] : National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Program, 1993.
Trouver le texte intégralZhang, Rui-Qin. Growth Mechanisms and Novel Properties of Silicon Nanostructures from Quantum-Mechanical Calculations. Berlin, Heidelberg : Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-40905-9.
Texte intégralAlbers, John. Results of the Monte Carlo calculation of one-and two-dimensional distributions of particles and damage : Ion implanteddopants in silicon. Washington, D.C : National Bureau of Standards, 1987.
Trouver le texte intégralAlbers, John. Results of the Monte Carlo calculation of one- and two-dimensional distributions of particles and damage : Ion implanted dopants in silicon. Gaithersburg, MD : U.S. Dept. of Commerce, National Bureau of Standards, 1987.
Trouver le texte intégralQuantum Mechanical Calculations of Monoxides of Silicon Carbide Molecules. Storming Media, 2003.
Trouver le texte intégralZhang, Rui-Qin. Growth Mechanisms and Novel Properties of Silicon Nanostructures from Quantum-Mechanical Calculations. Springer London, Limited, 2013.
Trouver le texte intégralZhang, Rui-Qin. Growth Mechanisms and Novel Properties of Silicon Nanostructures from Quantum-Mechanical Calculations. Springer, 2013.
Trouver le texte intégralUse of Quantum Mechanical Calculations to Investigate Small Silicon Carbide Clusters. Storming Media, 2001.
Trouver le texte intégralChapitres de livres sur le sujet "In silico calculations"
Ezebuo, Fortunatus Chidolue, Prem P. Kushwaha, Atul K. Singh, Shashank Kumar et Pushpendra Singh. « In-silico Methods of Drug Design : Molecular Simulations and Free Energy Calculations ». Dans Phytochemistry : An in-silico and in-vitro Update, 521–33. Singapore : Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-6920-9_28.
Texte intégralRoma, Guido, Yves Limoge et Layla Martin-Samos. « Oxygen and Silicon Self-Diffusion in Quartz and Silica : The Contribution of First Principles Calculations ». Dans Defect and Diffusion Forum, 542–53. Stafa : Trans Tech Publications Ltd., 2006. http://dx.doi.org/10.4028/3-908451-36-1.542.
Texte intégralSverdlov, Viktor. « Perturbative Methods for Band Structure Calculations in Silicon ». Dans Computational Microelectronics, 63–81. Vienna : Springer Vienna, 2010. http://dx.doi.org/10.1007/978-3-7091-0382-1_6.
Texte intégralStrauch, Dieter, B. Dorner, A. A. Ivanov, M. Krisch, J. Serrano, A. Bosak, W. J. Choyke, B. Stojetz et Michael Malorny. « Phonons in SiC from INS, IXS, and Ab-Initio Calculations ». Dans Silicon Carbide and Related Materials 2005, 689–94. Stafa : Trans Tech Publications Ltd., 2006. http://dx.doi.org/10.4028/0-87849-425-1.689.
Texte intégralMöller, H. J., et H. H. Singer. « Computer Calculations of Grain Boundary Energies in Germanium and Silicon ». Dans Springer Series in Solid-State Sciences, 18–26. Berlin, Heidelberg : Springer Berlin Heidelberg, 1985. http://dx.doi.org/10.1007/978-3-642-82441-8_2.
Texte intégralSax, Alexander F., et Thomas Krüger. « Methodological Problems in the Calculations on Amorphous Hydrogenated Silicon, a-Si:H ». Dans Lecture Notes in Computer Science, 950–55. Berlin, Heidelberg : Springer Berlin Heidelberg, 2002. http://dx.doi.org/10.1007/3-540-47789-6_100.
Texte intégralMakhkamov, Sh, F. Umarova, A. Normurodov, N. Sulaymonov, O. Ismailova, A. E. Kiv et M. Yu Tashmetov. « Quantum-Chemical Calculations of Pure and Phosphorous Doped Ultra-small Silicon Nanocrystals ». Dans Advanced Nanomaterials for Detection of CBRN, 111–21. Dordrecht : Springer Netherlands, 2020. http://dx.doi.org/10.1007/978-94-024-2030-2_7.
Texte intégralDiebel, Milan, Srini Chakravarthi, Scott T. Dunham et Charles F. Machala. « Ab-initio Calculations to Predict Stress Effects on Boron Solubility in Silicon ». Dans Simulation of Semiconductor Processes and Devices 2004, 37–40. Vienna : Springer Vienna, 2004. http://dx.doi.org/10.1007/978-3-7091-0624-2_9.
Texte intégralWindl, Wolfgang. « Energetics and Kinetics of Defects and Impurities in Silicon from Atomistic Calculations ». Dans Solid State Phenomena, 125–32. Stafa : Trans Tech Publications Ltd., 2005. http://dx.doi.org/10.4028/3-908451-13-2.125.
Texte intégralCheikh, M., M. Deyehe, A. Hairie, F. Hairie, G. Nouet et E. Paumier. « Energy Calculation of the ∑9{511} Twist Grain Boundary in Silicon ». Dans Springer Proceedings in Physics, 200–204. Berlin, Heidelberg : Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-76385-4_27.
Texte intégralActes de conférences sur le sujet "In silico calculations"
Miranda, Vanessa Regina, et Nelson Henrique Morgon. « Estudo Teórico in silico da Interação entre Geraniol e o Sítio Ativo da Opsina Bovina ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202053.
Texte intégralOrlenson, Vulf, Alim Mazinov et Alexey Shevchenko. « MODEL FOR CALCULATION OF THE OPTICAL ABSORPTION SPECTRA OF SEMICONDUCTOR MATERIALS ». Dans International Forum “Microelectronics – 2020”. Joung Scientists Scholarship “Microelectronics – 2020”. XIII International conference «Silicon – 2020». XII young scientists scholarship for silicon nanostructures and devices physics, material science, process and analysis. LLC MAKS Press, 2020. http://dx.doi.org/10.29003/m1607.silicon-2020/224-226.
Texte intégralSakiyama, Yukinori, Shu Takagi et Yoichiro Matsumoto. « Multiscale Analysis of Silicon LPCVD Reactor ». Dans ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. ASMEDC, 2005. http://dx.doi.org/10.1115/ht2005-72051.
Texte intégralMiller, David A. B. « Designing Arbitrary Linear Optical Components Without Calculations ». Dans Integrated Photonics Research, Silicon and Nanophotonics. Washington, D.C. : OSA, 2014. http://dx.doi.org/10.1364/iprsn.2014.jm4b.1.
Texte intégralDouhan, R. M. H., A. P. Kokhanenko et K. A. Lozovoy. « Dark current behaviour analysis for avalanche photodiodes ». Dans 8th International Congress on Energy Fluxes and Radiation Effects. Crossref, 2022. http://dx.doi.org/10.56761/efre2022.n4-p-052901.
Texte intégralHe, Yuhui, Chun Fan, Yu Ning Zhao, Jinfeng Kang, Xiao Yan Liu et Ruqi Han. « Band structure calculations of Ge-Si core-shell nanowires ». Dans 2008 IEEE Silicon Nanoelectronics Workshop (SNW). IEEE, 2008. http://dx.doi.org/10.1109/snw.2008.5418413.
Texte intégralItoh, Kohei M. « Single atom calculation in silicon ». Dans 2011 International Meeting for Future of Electron Devices, Kansai (IMFEDK). IEEE, 2011. http://dx.doi.org/10.1109/imfedk.2011.5944823.
Texte intégralPark, Yongjin, Ki-jeong Kong, Hyunju Chang et Mincheol Shin. « Device characteristics of double-gate MOSFETs with Si-dielectric interface model from first principle calculations ». Dans 2010 Silicon Nanoelectronics Workshop (SNW). IEEE, 2010. http://dx.doi.org/10.1109/snw.2010.5562571.
Texte intégralHirasawa, Shigeki, et Satoru Isomura. « Fast Computation of Microscale Temperature Distribution in LSI Chips ». Dans ASME 2003 Heat Transfer Summer Conference. ASMEDC, 2003. http://dx.doi.org/10.1115/ht2003-47014.
Texte intégralBalan, Nikita, Vladimir Ivanov, Alexander Pankratov et Ekaterina Kharchenko. « METHOD FOR CALCULATION OF MASK SPECIFICATION CONTRIBUTION TO LITHOGRAPHIC BUDGETS ». Dans International Forum “Microelectronics – 2020”. Joung Scientists Scholarship “Microelectronics – 2020”. XIII International conference «Silicon – 2020». XII young scientists scholarship for silicon nanostructures and devices physics, material science, process and analysis. LLC MAKS Press, 2020. http://dx.doi.org/10.29003/m1653.silicon-2020/372-374.
Texte intégralRapports d'organisations sur le sujet "In silico calculations"
Rucinski, Russ. D0 Silicon Upgrade : Control Dewar Valve Calculations. Office of Scientific and Technical Information (OSTI), octobre 1995. http://dx.doi.org/10.2172/1033294.
Texte intégralCease, Herman. D0 Silicon Upgrade : Engineering Calculation for the Silicon Cooling System. Office of Scientific and Technical Information (OSTI), février 2001. http://dx.doi.org/10.2172/1481391.
Texte intégralXie, J., et S. P. Chen. Ab initio calculations of As-vacancy interactions in silicon. Office of Scientific and Technical Information (OSTI), avril 1999. http://dx.doi.org/10.2172/334208.
Texte intégralZhu, Richard, Ernian Pan, Peter W. Chung, Xinli Cai, Kim M. Liew et Alper Buldum. Atomistic Calculation of Elastic Moduli in Strained Silicon. Fort Belvoir, VA : Defense Technical Information Center, avril 2007. http://dx.doi.org/10.21236/ada466493.
Texte intégralRucinski, Russ. D0 Silicon Upgrade : West End Assembly Hall Platform Design Calculations. Office of Scientific and Technical Information (OSTI), janvier 1996. http://dx.doi.org/10.2172/1033290.
Texte intégralКів, Арнольд Юхимович, D. Fuks, Наталя Володимирівна Моісеєнко et Володимир Миколайович Соловйов. Silicon-aluminum bonding in Al alloys. Transport and Telecommunication Institute, 2002. http://dx.doi.org/10.31812/0564/1033.
Texte intégralAnderson, Brent. D0 Silicon Upgrade : A Layer Drawbridge Access : Platforms Calculations and Analysis. Office of Scientific and Technical Information (OSTI), mai 2000. http://dx.doi.org/10.2172/1481382.
Texte intégralKuwazaki, Andrew, et Todd Leicht. D0 Silicon Upgrade : ASME Code and Pressure Calculations for Liquid Nitrogen Subcooler. Office of Scientific and Technical Information (OSTI), octobre 1995. http://dx.doi.org/10.2172/1033296.
Texte intégralRatzmann, Paul M. D0 Silicon Upgrade : Heat Transfer and Thermal Bowing Calculations of the D0 F-Diskl. Office of Scientific and Technical Information (OSTI), août 1996. http://dx.doi.org/10.2172/1033275.
Texte intégralZaczek, Mauiusz. D0 Silicon Upgrade : Calculating Mass Flow Rates at Sub-Sonic Conditions Trhough Venturis (FT-4052-H & ; FT-4053-H) and an Orifice Plate (F)-2019-H). Office of Scientific and Technical Information (OSTI), août 1996. http://dx.doi.org/10.2172/1033281.
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