Bibliografias temáticas / Molecular modelling

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Literatura científica selecionada sobre o tema "Molecular modelling"

Autor: Grafiati

Publicado: 4 de junho de 2021

Última modificação: 9 de junho de 2025

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Artigos de revistas sobre o assunto "Molecular modelling"

Dutka, Volodymyr, Yaroslav Kovalskyi, Olena Aksimentyeva, Nadia Tkachyk, Nataliia Oshchapovska, and Halyna Halechko. "Molecular Modelling of Acridine Oxidation by Peroxyacids." Chemistry & Chemical Technology 13, no. 3 (July 15, 2019): 334–40. http://dx.doi.org/10.23939/chcht13.03.334.

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Barril, Xavier, and Robert Soliva. "Molecular Modelling." Molecular BioSystems 2, no. 12 (2006): 660. http://dx.doi.org/10.1039/b613461k.

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DeKock, Roger L. "Modelling Molecular Structures." Journal of Molecular Structure: THEOCHEM 369, no. 1-3 (September 1996): 213–14. http://dx.doi.org/10.1016/s0166-1280(97)87996-1.

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Hinchliffe, Alan. "Modelling molecular structures." Biochemical Education 26, no. 1 (January 1998): 35–39. http://dx.doi.org/10.1016/s0307-4412(98)00166-6.

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Manchester, Keith L. "Modelling molecular biology." Endeavour 27, no. 2 (June 2003): 48–50. http://dx.doi.org/10.1016/s0160-9327(03)00059-0.

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Hindcliffe, Alan, and Mark Ratner. "Modelling Molecular Structures." Physics Today 50, no. 1 (January 1997): 69. http://dx.doi.org/10.1063/1.881659.

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Anathpindika, Sumedh. "Modelling giant molecular clouds." Astronomy & Geophysics 62, no. 2 (April 1, 2021): 2.14–2.19. http://dx.doi.org/10.1093/astrogeo/atab053.

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Abstract Sumedh Anathpindika reviews some recent results that shed new light on the dynamical evolution of giant molecular clouds and discusses the impact of ambient environment on their ability to form stars

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Trewin, A. "Molecular Modelling for Beginners." Chromatographia 71, no. 1-2 (November 20, 2009): 175. http://dx.doi.org/10.1365/s10337-009-1412-5.

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Howlin, B. J. "Chapter 3. Molecular modelling." Annual Reports Section "C" (Physical Chemistry) 90 (1993): 45. http://dx.doi.org/10.1039/pc9939000045.

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Howlin, B. J. "Chapter 4. Molecular modelling." Annual Reports Section "C" (Physical Chemistry) 92 (1995): 75. http://dx.doi.org/10.1039/pc9959200075.

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Teses / dissertações sobre o assunto "Molecular modelling"

Illa, Tuset Sílvia. "Molecular modelling of quatsome nanovesicles." Doctoral thesis, Universitat Autònoma de Barcelona, 2019. http://hdl.handle.net/10803/667197.

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This thesis is devoted to the theoretical and computational study at atomistic and molecular scales of the properties of novel organic nanoparticles called “Quatsomes” (vesicles made by mixing CTAB cationic surfactant and cholesterol) as well as the interactions of Quatsomes with different types of fluorescent molecules. The methodology employed is computational molecular modelling. It includes modelling of the interactions between molecules at different scales and resolutions (DFT electronic structure calculations, atomistic molecular mechanics force fields and coarse-grain molecular mechanics force fields) and molecular dynamics simulations at atomistic and coarse-grain molecular resolutions. Most of the results have observable consequences that have been confirmed experimentally. The thesis is divided into an Introduction to the topic (with a brief explanation of the main experimental results and the main theoretical concepts), a chapter describing in detail the methods to be employed in the thesis, four chapters containing new results and a chapter with conclusions and perspectives. The results of the thesis are presented in two parts. The first part (Chapters 3 and 4) contains the results concerning the simulations and calculations of structure and properties of the Quatsome vesicle from atomistic and coarse-grain molecular simulations. The second part (Chapters 5 and 6) contains the simulation study of the interaction of Quatsome vesicles with different types of dyes. The atomistic simulation results presented in Chapter 3 provide a detailed characterization of the properties of the Quatsome bilayer. The molecular organization of the components across the bilayer (positioning, orientation and diffusion of the component molecules) was studied as well as mechanical properties such as bending modulus and area expansion modulus. The effect of temperature and added salt was also analyzed. Remarkably, it was found that the orientation of the molecules has a spontaneous symmetry breaking between the two leaflets of the bilayer and states with different orientations coexist, a theoretical prediction that has been tested experimentally. In Chapter 4 two coarse-grain Martini-type parametrizations of a force field for CTAB surfactant (one for explicit solvent and one for implicit solvent simulations) was developed and successfully tested against atomistic simulations. The model was further employed to perform simulations of full Quatsome vesicles. These simulations revealed that the Quatsome vesicle is made of planar faces linked by curved defects, a kind of vesicle organization never found before. These predictions were confirmed by experimental Cryo-TEM images. Chapters 5 and 6 start by developing (from DFT) CHARMM compatible atomistic force fields for simulation of different dyes (fluorescein in Chapter 4 and DiD and DiI in Chapter 5). These force fields were employed in molecular dynamics simulations of the interactions of these dyes with Quatsomes. The results demonstrate that despite the hydrophilic fluorescein dye interacts strongly with Quatsome (via electrostatic interactions), the adsorption of the dye competes with the more favorable formation of soluble molecular clusters. Hence, a more suitable approach is to employ hydrophobic dyes such as DiI and DiD. The simulations reported in the thesis show that these dyes are integrated in the bilayer without deforming or altering the Quatsome and without aggregating inside the Quatsome bilayer, thus providing suitable alternatives for developing fluorescent vesicles. The conclusions and perspectives section shows that the thesis not only present many new results but also has many possible future perspectives in different directions: vesicles with resonant energy transfer, conceptual aspects regarding the spontaneous self-assembly of vesicles, possibility of replacing the components by other different bilayer components. All these options have been initially explored and all of them are very promising.

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Stansfield, Phillip James. "Molecular modelling of potassium channels." Thesis, University of Leicester, 2007. http://hdl.handle.net/2381/29963.

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This study uses the structural coordinates of the determined K+ channels to create comparative models of three diverse members of this family, with the aim of enabling a better understanding of the function of these channels. The K+ channel of primary interest is the hERG K+ channel. The pharmacology of this channel is of considerable interest as serendipitous block of K+ conduction pore may result in cardiac arrest. A set of known antagonists have been docked into novel comparative models of hERG to propose how these drugs interact with the channel. The models have also been subjected to molecular dynamics simulations to investigate the drug binding in more detail and to gain a structural understanding of two critical biophysical properties of this channel: activation and inactivation. Additionally, ancillary domains of the channel have been modelled to provide a tool for interpreting detailed structure-function relationships for the hERG channel. The second channel investigated is the TASK-1 channel. Comparative models of this channel have been created to evaluate mutations that alter selectivity and pH sensitivity. The final K+ channel studied is the Kir2.1 channel. A fundamental property of this channel is its block by polyamines, which prevents the efflux of K+. Comparative models have been created, with a series of polyamine analogues docked into the membrane and cytoplasmic pore regions of this channel. Overall, this study has illuminated the structural basis of several biophysical properties that are intrinsic to normal K+ channel function.

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Breed, Jason. "Molecular modelling of ion channels." Thesis, University of Oxford, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.308690.

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Peng, B. "Molecular modelling of petroleum processes." Thesis, University of Manchester, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.515182.

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Park, N. "Modelling shocks using molecular dynamics." Thesis, Cranfield University, 2011. http://dspace.lib.cranfield.ac.uk/handle/1826/5826.

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The study of shocks in solid, crystalline metals has been ongoing since the early works of Rankine and Hugoniot in the latter half of the 19th century. However, the understanding of the behaviour of such materials under these extreme conditions remains an area of active research because of the paucity with which models can predict experimental observations. The modern era has seen a huge increase in the ability to solve many of the problems of this area of study by numerical, rather thatn analytic, means. One of these tools has been the use of computers to provide a numerical solution to the many–body problem posed by consideration of the medium as being composed of interacting atoms. The issue, then, has been transferred from one of dealing with many particles (which remains a problem for some aspects) to one of being able to develop a model which correctly describes the atomic interactions. However, it has been found that approximately correct models provide sufficient fidelity to enable qualitative studies to be undertaken. The study undertaken here has used this advantage to consider the behaviour of metallic materials under weak shock conditions. A comparison with some previous studies is given, which shows that, in order to avoid certain behaviours not observed experimentally, the simulation must contain thermal motion equivalent to at least room temperature. This thermal motion, and its resultant misalignment of the atoms, prevents spurious transfer of uni-directional momentum into rebounding translational supersonic waves. Further examination of the initial generation of dislocations indicates differences in the behaviour of not only the three high symmetry directions, but in the way that shear stress is relieved initially in low symmetry crystals as well. This behaviour gives some indication as to how the elastic precursor, commonly observed in weak shock experiments, decays from the level predicted by the Rankine–Hugoniot conservation relations to the much lower level observed experimentally. However, a very large discrepancy exists between the amplitude of the elastic wave observed in these simulations and that of experiments. It is shown that the existence of defects within the crystal can account for at least some of this discrepancy. However, computational limitations not only prevent the creation of realistic sample sizes, but also prevent the simulation of realistic defect densities and microstructures. This computational limtation, then, means that it is not currently possible to recreate the low Hugoniot elastic limits observed experimentally. The inability of atomistic simulations to recreate experimental data notwithstanding, useful analysis of shock behaviour is demonstrated. This fortuity is used to examine the behaviour of bicrystals under shock loading. It is shown that the difference in shock speed, together with the difference in response of the two crystal orientations leads to an interaction which modifies the behaviour from that observed in single crystal simulations. Further use is made of the ability of modern simulation methods to recreate salient features of dynamic processes to examine the behaviour of metallic substrates under high–speed impact from nanometer sized particles. Here the plasticity of the substrate is shown to be vital to ensuring that the simulation results are faithful to experiment, and hence to space science work. In order to capture this behavioour correctly, issues of substrate size and boundary behaviour are seen to be key.

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Hall, Benjamin A. "Methods for Multiscale Molecular Modelling." Thesis, University of Oxford, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.504367.

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Christopher, David. "Molecular dynamics modelling of nanoindentation." Thesis, Loughborough University, 2002. https://dspace.lboro.ac.uk/2134/6924.

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This thesis presents an atomic-scale study of nanoindentation, with carbon materials and both bcc and fcc metals as test specimens. Classical molecular dynamics (MD) simulations using Newtonian mechanics and many-body potentials, are employed to investigate the elastic-plastic deformation behaviour of the work materials during nanometresized indentations. In a preliminary model, the indenter is represented solely by a non-deformable interface with pyramidal and axisymmetric geometries. An atomistic description of a blunted 90° pyramidal indenter is also used to study deformation of the tip, adhesive tip-substrate interactions and atom transfer, together with damage after adhesive rupture and mechanisms of tip-induced structural transformations and surface nanotopograpghy. To alleviate finite-size effects and to facilitate the simulation of over one million atoms, a parallel MD code using the MPI paradigm has also been developed to run on multiple processor machines. The work materials show a diverse range of deformation behaviour, ranging from purely elastic deformation with graphite, to appreciable plastic deformation with metals. Some qualitative comparisons are made to experiment, but available computer power constrains feasible indentation depths to an order of magnitude smaller than experiment, and over indentation times several orders of magnitude smaller. The simulations give a good description of nanoindentation and support many of the experimental features.

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Lumley, James Andrew. "Molecular modelling of biological activity." Thesis, University of Reading, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.393752.

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Grant, Guy Hamilton. "Molecular modelling of silicon compounds." Thesis, University of Liverpool, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.329403.

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Smith, Derek John. "Molecular modelling of antifreeze proteins." Thesis, University of York, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.313768.

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Livros sobre o assunto "Molecular modelling"

Hinchliffe, Alan. Modelling molecular structures. New York: Wiley, 1996.

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Hinchliffe, Alan. Molecular Modelling for Beginners. New York: John Wiley & Sons, Ltd., 2006.

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Moore, E. A., ed. Molecular Modelling and Bonding. Cambridge: Royal Society of Chemistry, 2007. http://dx.doi.org/10.1039/9781847557810.

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Kunz, Roland W. Molecular Modelling für Anwender. Wiesbaden: Vieweg+Teubner Verlag, 1997. http://dx.doi.org/10.1007/978-3-322-92685-2.

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Ciobanu, Gabriel, and Grzegorz Rozenberg, eds. Modelling in Molecular Biology. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-642-18734-6.

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Kunz, Roland W. Molecular Modelling für Anwender. Wiesbaden: Vieweg+Teubner Verlag, 1991. http://dx.doi.org/10.1007/978-3-322-94723-9.

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Ciobanu, Gabriel. Modelling in Molecular Biology. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004.

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Rowland, Geoff. Molecular modelling: For advanced level students. London: The Association of the British Pharmaceutical Industry (ABPI) [and] Yeovil College, 1995.

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Goodfellow, Julia M., ed. Computer Modelling in Molecular Biology. Weinheim, Germany: Wiley-VCH Verlag GmbH, 1995. http://dx.doi.org/10.1002/9783527615339.

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Vinter, J. G., and Mark Gardner, eds. Molecular Modelling and Drug Design. London: Macmillan Education UK, 1994. http://dx.doi.org/10.1007/978-1-349-12973-7.

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Capítulos de livros sobre o assunto "Molecular modelling"

Boustani, Ihsan. "Molecular Modelling." In Molecular Modelling and Synthesis of Nanomaterials, 3–48. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-32726-2_1.

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Klebe, Gerhard. "Molecular Modelling." In Wirkstoffdesign, 261–75. Berlin, Heidelberg: Springer Berlin Heidelberg, 2023. http://dx.doi.org/10.1007/978-3-662-67209-9_15.

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Lewis, D. F. V. "Molecular modelling." In Food Chemical Risk Analysis, 163–94. Boston, MA: Springer US, 1997. http://dx.doi.org/10.1007/978-1-4613-1111-9_7.

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Krause, Gerd. "Molecular Modelling." In Encyclopedia of Molecular Pharmacology, 986–93. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-57401-7_95.

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Krause, Gerd. "Molecular Modelling." In Encyclopedia of Molecular Pharmacology, 1–8. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-21573-6_95-1.

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Kamberaj, Hiqmet. "Computational Molecular Modelling." In Computer Simulations in Molecular Biology, 131–42. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-34839-6_6.

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Wylie, William A. "Molecular Modelling Methods." In Molecular Modelling and Drug Design, 1–52. London: Macmillan Education UK, 1994. http://dx.doi.org/10.1007/978-1-349-12973-7_1.

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Giorgetti, Alejandro, and Paolo Carloni. "Molecular Mechanics/Coarse-Grained Models." In Protein Modelling, 165–74. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-09976-7_7.

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Strasser, Andrea, and Hans-Joachim Wittmann. "Minimization and Molecular Dynamics." In Modelling of GPCRs, 59–73. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-4596-4_6.

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Persico, Maurizio, and Giovanni Granucci. "Molecular States." In Theoretical Chemistry and Computational Modelling, 25–78. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-89972-5_2.

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Trabalhos de conferências sobre o assunto "Molecular modelling"

Durnie, W. H. "Modelling the Functional Behaviour of Corrosion Inhibitors." In CORROSION 2004, 1–11. NACE International, 2004. https://doi.org/10.5006/c2004-04401.

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Abstract The inhibition efficiency of organic compounds is dependent on many factors, some of which include the molecular size, charge density, number of adsorption sites, and mode of interaction between the inhibitor and the surface. Adsorption at surfaces is linked predominantly to the electronic structure of the inhibitor molecules, and it is well known that slight changes in the chemistry of an inhibitor can instigate dramatic changes on its efficacy. Many different forms of quantitative structure activity relationships (QSAR’s) have been developed to describe the efficacy of corrosion inhibitors in various media. The QSAR approach is becoming more desirable for varied reasons - in addition to prediction of corrosion inhibition properties, and attending to current environmental legislations requiring the use of less toxic water treatments.

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A. Srećković, Vladimir, Nicolina Pop, Veljko Vujčić, Felix Iacob,, Nikolai Bezuglov, Zlatko Majlinger, and Magdalena D. Christova. "Confined molecular systems and astrochemical modelling." In Building bridges between climate science and society through a transdisciplinary network, 93–94. Belgrade, Serbia: Scientific Society Isaac Newton, 2024. http://dx.doi.org/10.69646/bbbs2415.

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In the past few decades, computational chemistry methods have grown in significance for studying the dynamics and interactions of small molecules encased in bigger structures (see Albert et al. 2020 and references therein). In constrained systems, molecular clouds play a crucial but little understood role despite their enormous size (Reis et al. 2022). Few hundred molecular species, including diatomic to massive anions, cations, and neutrals, are currently known to exist in interstellar space (see e.g. Roesky & Mandel 2010). Deep within molecular clouds, molecules can resist photodissociation and/or photoionizationdue to the scattering and absorption of interstellar radiation (Vujčić et al. 2023, de Lara-Castells and Hauser 2020). Thus, it is imperative to study both collisional and radiative processes.

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Srećković, Vladimir A., Aleksandra Kolarski, Filip Arnaut, Milan S. Dimitrijević, Magdalena D. Christova, and Nikolai N. Bezuglov. "NEW MOLECULAR DATA FOR ASTROCHEMICAL MODELLING." In VI Conference on Active Galactic Nuclei and ravitational Lensing. Astronomical Observatory Belgrade, Volgina 7, 11060 Belgrade 38, Serbia, 2024. http://dx.doi.org/10.69646/aob24019.

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Atomic and molecular (A&M) data and databases, which contain information about species, their identities, and processes, are critical and useful tools used in many fields of astrophysics, chemistry, and astro-informatics. Moreover methods of computational astrochemistry have become increasingly important in the last decades for the investigation of interaction and dynamics of small molecules enclosed in larger structures (Albert et al 2020, Srećković et al. 2020). In this contribution the role of some A&M processes has been studied. Acknowledgments The article is based upon work from COST Action CA21101, Confined molecular systems: from a new generation of materials to the stars (COSY) and Science Fund of the Republic Serbia [Grant no. 3108/2021, NOVA2LIBS4fusion]. Authors thank N. Pop for fruitful discussions.

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A. Srećković, Vladimir, Nicolina Pop, and Veljko Vujčić. "NEW MOLECULAR DATA FOR CONFINED MOLECULAR SYSTEMS AND ASTROCHEMICAL MODELLING." In 32nd SUMMER School and International Symposium on the Physics of Ionized Gases, 187. Astronomical Observatory Belgrade, Volgina 7, 11060 Belgrade 38, Serbia, 2024. http://dx.doi.org/10.69646/aob103p187.

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Groll, Rodion. "Mathematical Modeling of Binary Nano Scale Diffusion of Molecular Gas Suspensions in Liquid Media." In ASME 2007 5th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2007. http://dx.doi.org/10.1115/icnmm2007-30092.

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A model describing the suspension diffusion process of gas molecules in liquid media is presented in this paper. This process is not yet solved by a satisfactory model for micro-scale applications at this time. The new model allows the simulation of diffusion processes in continuous media considering the molecular mass flux in a suspension/carrier phase mixture. Modelling the diffusion of gas suspensions in liquid media the saturation mass ratio is reached near the liquid/gas surface very quickly. The increase of gas concentration in the liquid domain depends on the elapsed time and the physical properties of gas and liquid media. The molecular gas velocity is described by a Maxwell probability density function. Based on this spectral method macroscopic physical values are modelled to describe time-dependent global concentration changes. Modelling the gas species diffusion the molecular convection is considered. Modelling the mass flux of the molecular gas suspension characteristic time scales are developed describing the completion level of the saturation progress based on non-dimensional formulations of the molecular convection equation. The present model is implemented in a CFD code and validated by a family of parametric simulation results depending on the saturation mass ratio of the suspended gas phase. This simulation result array shows the dependency of saturation time and saturation mass ratio of the suspended gas molecules. Based on this relation macroscopic diffusion processes in micromixers and microchannels are described with this model and without an extra solution of molecule trajectories or spectral fields of molecule velocity.

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French, S. A., and C. R. A. Catlow. "Molecular modelling of organic superconducting salts." In Neutrons and numerical methods. AIP, 1999. http://dx.doi.org/10.1063/1.59479.

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Potestio, Raffaello. "Representation and information in molecular modelling." In Entropy 2021: The Scientific Tool of the 21st Century. Basel, Switzerland: MDPI, 2021. http://dx.doi.org/10.3390/entropy2021-09859.

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Ilicheva, P. M., P. S. Pidenko, and N. A. Burmistrova. "MODELLING OF ALBUMIN STRUCTURE IMPRINTED WITH FOODBORNE TOXIN." In XI МЕЖДУНАРОДНАЯ КОНФЕРЕНЦИЯ МОЛОДЫХ УЧЕНЫХ: БИОИНФОРМАТИКОВ, БИОТЕХНОЛОГОВ, БИОФИЗИКОВ, ВИРУСОЛОГОВ, МОЛЕКУЛЯРНЫХ БИОЛОГОВ И СПЕЦИАЛИСТОВ ФУНДАМЕНТАЛЬНОЙ МЕДИЦИНЫ. IPC NSU, 2024. https://doi.org/10.25205/978-5-4437-1691-6-70.

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In this work molecular dynamics and molecular docking were carried out to simulate the structure of bovine serum albumin (BSA) in the presence of foodborne toxin zearalenone molecules under conditions of imprinted proteins synthesis. The fundamental principles of the formation of imprinted proteins have been studied and insights into the rational design for IPs were submitted.

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Quan, Donghui, George Hassel, Allison Durr, Joanna Corby, and Eric Herbst. "MODELLING STUDY OF INTERSTELLAR ETHANIMINE ISOMERS." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.wh04.

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Groll, Rodion. "Computational Modeling of Molecular Gas Convection With a c2-z2 Model." In ASME 2008 6th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2008. http://dx.doi.org/10.1115/icnmm2008-62008.

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Modelling micro channel flows momentum and heat diffusion / convection are recent parameters modelling the molecule velocity distribution. Macroscopic models describe velocity and energy / enthalpie with integrals of mass increments. Using microscopic models motion and forces of a molecular flow have to be computed by models of physical properties, whose are described by statistical power moments of the molecule velocity. Therefore dilute flows have to be investigated in small channels with a mean free path length of molecules higher than the channel width of the the micro channel itself (λ0 ≥ H0). Modelling this process by a continuous flow the boundary conditions have to be modified (e.g. [9]). Instead of a simple Dirichlet boundary condition with a neglecting velocity directly at the channel wall, given slip models define a slip velocity of the ducted fluid depending on the shear stress at the wall. The present model uses the statistical approximation of the molecule velocity distribution to simulate the behaviour of this discrete flow with a weighted averaged molecule velocity ξ˜i, its standard deviation σ and the characterisic molecule collision rate z. The number density n of molecules N per volume V near one position is used for the weighting factor averaging method describing the mean molecule velocity. The present model is validated computing Poiseuille and Couette flows with different Knudsen numbers. Showing the advantages of the present model the simulation results are compared with simulation results of the wall-distance depending diffusivity model of Lockerby and Reese [5] and BGK results of a Lattice-Boltzmann simulation.

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Relatórios de organizações sobre o assunto "Molecular modelling"

Segalman, D., K. Zuo, and D. Parsons. Damage, healing, molecular theory, and modelling of rubbery polymer with active filler. Office of Scientific and Technical Information (OSTI), September 1995. http://dx.doi.org/10.2172/10129843.

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Hill, Christian. Consultancy Meeting on Evaluation of Fundamental Data on Beryllium-containing Species for Edge Plasma Modelling. IAEA Nuclear Data Section, September 2020. http://dx.doi.org/10.61092/iaea.t5at-c64q.

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Beryllium is a major plasma-facing material in the ITER fusion energy research reactor, where 440 beryllium-coated panels form the first wall (FW) of the vacuum reactor vessel. It is expected that plasma–wall interactions will result in the creation of a complex mixture of atomic, ionic and molecular species containing He, Be and isotopes of H. The aim of this meeting was to advise the IAEA Atomic and Molecular Data Unit on the data required for modelling edge plasma processes in fusion devices and to recommend state-resolved data sets for electron-collision excitation, de-excitation and dissociative recombination of the relevant atomic and molecular species.

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Hill, C. Summary Report of the First Research Coordination Meeting on the Formation and Properties of Molecules in Edge Plasmas. IAEA Nuclear Data Section, December 2023. http://dx.doi.org/10.61092/iaea.4w1d-eec2.

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11 experts in the field of atomic collisional physics and edge plasma modelling for magnetic confinement fusion devices, together with IAEA Staff met from 6 – 8 December 2023 for the First Research Coordination Meeting of the IAEA Coordinated Research Project (CRP) F43027: The Formation and Properties of Molecules in Edge Plasmas. This report summarizes the CRP participants’ workplans for the duration of the project and for its first cycle (12 – 18 months). Collaborative sub-projects were initiated in the specific areas of data needed for molecular hydrogen, boron-containing species, water-derived species in glow discharge plasmas and beryllium hydrides.

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Hill, Christian. Technical Meeting on the Development of Software Programs and Database Tools for Modelling Edge Plasma Processes in Fusion Devices. IAEA Nuclear Data Section, December 2019. http://dx.doi.org/10.61092/iaea.0nm2-cc83.

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A Technical Meeting formulating new and reviewing existing standards and software tools for representing, storing and classifying atomic and molecular species, states and plasma-relevant processes was held at IAEA Headquarters in Vienna from 27 – 29 November 2019. 12 IAEA staff and participants from 6 Member States attended the meeting. This report summarises their discussions and the meeting conclusions and includes drafts of the updated standards documents, which are freely-available on the website of the Atomic and Molecular Data Unit in their final form.

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Velghe, Ineke, Bart Buffel, Veerle Vandeginste, Wim Thielemans, and Frederik Desplentere. Modelling hydrolytic, thermal, and mechanical degradation of PLA during single-screw extrusion. Universidad de los Andes, December 2024. https://doi.org/10.51573/andes.pps39.ss.dbc.1.

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Since melt processing causes degradation of poly(lactic acid) or PLA, it is crucial to understand the effect of extrusion conditions on the molecular weight reduction. Kinetic models found in literature are promising tools to describe hydrolytic, thermal, and mechanical degradation during extrusion. In order to use these models, extrusion parameters (that are equipment dependent) should be translated into the four fundamental parameters that determine degradation: moisture content in PLA, residence time, shear stress history and temperature history. This work presents a methodology to use numerical simulations to translate extrusion parameters into fundamental parameters. The results show that numerical simulations can be used successfully to describe the extrusion process based on residence time, shear stress history, and temperature history.

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Yordanova, Vesela, Galya Staneva, Miglena Angelova, Victoria Vitkova, Aneliya Kostadinova, Dayana Benkova, Ralitsa Veleva, and Rusina Hazarosova. Modelling of Molecular Mechanisms of Membrane Domain Formation during the Oxidative Stress: Effect of Palmitoyl-oxovaleroyl-phosphatidylcholine. "Prof. Marin Drinov" Publishing House of Bulgarian Academy of Sciences, January 2021. http://dx.doi.org/10.7546/crabs.2021.01.10.

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Braams, B. J., D. Reiter, X. Urbain, V. Kokoouline, D. Wuenderlich, and H. K. Chung. Atomic and Molecular Data for State-Resolved Modelling of Hydrogen and Helium and Their Isotopes in Fusion Plasma (Summary Report of the Third Research Coordination Meeting). IAEA Nuclear Data Section, March 2017. http://dx.doi.org/10.61092/iaea.j9ht-ffsf.

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