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Relevant bibliographies by topics / Mathematical molecular modelling

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Academic literature on the topic 'Mathematical molecular modelling'

Author: Grafiati

Published: 4 June 2021

Last updated: 12 February 2022

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Journal articles on the topic "Mathematical molecular modelling"

1

Middleton, A., M. Owen, M. Bennett, and J. King. "Mathematical modelling of gibberellinsignalling." Comparative Biochemistry and Physiology Part A: Molecular & Integrative Physiology 150, no. 3 (July 2008): S46. http://dx.doi.org/10.1016/j.cbpa.2008.04.023.

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Butler, George, Jonathan Rudge, and Philip R. Dash. "Mathematical modelling of cell migration." Essays in Biochemistry 63, no. 5 (October 2019): 631–37. http://dx.doi.org/10.1042/ebc20190020.

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Abstract The complexity of biological systems creates challenges for fully understanding their behaviour. This is particularly true for cell migration which requires the co-ordinated activity of hundreds of individual components within cells. Mathematical modelling can help understand these complex systems by breaking the system into discrete steps which can then be interrogated in silico. In this review, we highlight scenarios in cell migration where mathematical modelling can be applied and discuss what types of modelling are most suited. Almost any aspect of cell migration is amenable to ma

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Irfan, Sayed Ameenuddin, and Radzuan Razali. "Mathematical modelling of controlled release fertilizer." Malaysian Journal of Fundamental and Applied Sciences 13, no. 4-1 (December 5, 2017): 372–74. http://dx.doi.org/10.11113/mjfas.v13n4-1.878.

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Controlled release fertilizers (CRFs) are essential for sustainable agriculture system. CRFs are designed to maintain the constant optimum release rate of nutrients from the coated granule. This increase the plant uptake of nutrients hence reduces the soil pollution and decreases the crop expenditure. In the literature, the maximum studies have been done by considering the molecular diffusion as the only phenomenon responsible for nutrient release from CRFs. The molecular diffusion model is solved mostly by using the variable separable methods and Laplace transform as well as finite difference

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Leng, G., and D. J. MacGregor. "Mathematical Modelling in Neuroendocrinology." Journal of Neuroendocrinology 20, no. 6 (June 2008): 713–18. http://dx.doi.org/10.1111/j.1365-2826.2008.01722.x.

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Vasieva, Olga, Manan'Iarivo Rasolonjanahary, and Bakhtier Vasiev. "Mathematical modelling in developmental biology." REPRODUCTION 145, no. 6 (June 2013): R175—R184. http://dx.doi.org/10.1530/rep-12-0081.

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In recent decades, molecular and cellular biology has benefited from numerous fascinating developments in experimental technique, generating an overwhelming amount of data on various biological objects and processes. This, in turn, has led biologists to look for appropriate tools to facilitate systematic analysis of data. Thus, the need for mathematical techniques, which can be used to aid the classification and understanding of this ever-growing body of experimental data, is more profound now than ever before. Mathematical modelling is becoming increasingly integrated into biological studies

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MacArthur, B. D., C. P. Please, M. Taylor, and R. O. C. Oreffo. "Mathematical modelling of skeletal repair." Biochemical and Biophysical Research Communications 313, no. 4 (January 2004): 825–33. http://dx.doi.org/10.1016/j.bbrc.2003.11.171.

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Zrcek, František, and Milan Horák. "Mathematical modelling of remote detection of molecular air pollutants." Collection of Czechoslovak Chemical Communications 52, no. 6 (1987): 1397–406. http://dx.doi.org/10.1135/cccc19871397.

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A model of remote detection of molecular air pollutants is devised based on the lidar equation. The various kinds of interaction of radiation with matter, viz. absorption, induced fluorescence, and Raman scattering, are taken into account; detection of either scattered or reflected signal is considered. The reflection is assumed to be either axial, using a retroreflector, or omnidirectional from a field target. Based on this model, an algorithm was set up for simulation of the different variants of the experiment, making allowance for a generally variable concentration of the compound along th

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Alexander, R. McN. "Modelling approaches in biomechanics." Philosophical Transactions of the Royal Society of London. Series B: Biological Sciences 358, no. 1437 (August 6, 2003): 1429–35. http://dx.doi.org/10.1098/rstb.2003.1336.

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Conceptual, physical and mathematical models have all proved useful in biomechanics. Conceptual models, which have been used only occasionally, clarify a point without having to be constructed physically or analysed mathematically. Some physical models are designed to demonstrate a proposed mechanism, for example the folding mechanisms of insect wings. Others have been used to check the conclusions of mathematical modelling. However, others facilitate observations that would be difficult to make on real organisms, for example on the flow of air around the wings of small insects. Mathematical m

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Head, A. K., S. D. Howison, J. R. Ockendon, and S. P. Tighe. "Mathematical modelling of dislocation plasticity." Physica Scripta T44 (January 1, 1992): 135–36. http://dx.doi.org/10.1088/0031-8949/1992/t44/022.

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McDonald, Andrew G., Keith F. Tipton, and Gavin P. Davey. "Mathematical modelling of metabolism: Summing up." Biochemist 31, no. 3 (June 1, 2009): 24–27. http://dx.doi.org/10.1042/bio03103024.

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Biochemistry is as much a quantitative subject as qualitative. Initial observations of single- or multicellular organisms have given rise to our discipline, which is the discovery and characterization of the chemistry of all living things. We have moved from Lavoisier's seminal observation of respiration as a form of combustion, to a much more detailed knowledge of the associated biochemistry.

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Dissertations / Theses on the topic "Mathematical molecular modelling"

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Wang, Dechao. "Mathematical modelling of plants for facilitating genetic and molecular analysis." Thesis, University of Warwick, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.396880.

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Montràs, Boet Anna. "Mathematical modelling and molecular analysis of a nitrifying packed bed biofilm reactor." Doctoral thesis, Universitat Autònoma de Barcelona, 2009. http://hdl.handle.net/10803/5327.

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MELiSSA (Micro Ecological Life Support System Alternative) és el sistema desenvolupat per l'Agència Espacial Europea (ESA) i el consorci MELiSSA en el camp del suport de vida durant missions de llarga durada a l'espai. Basat en un ecosistema aquàtic, MELiSSA va ser concebut com una eina per desenvolupar la tecnologia necessària per a un sistema de suport de vida biològic que en un futur ha de permetre la producció d'aliment, aigua i oxigen a partir dels residus orgànics generats per una tripulació. <br/>Per assolir aquest objectiu, el concepte MELiSSA compta amb l'activitat combinada de cinc c

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Nguyen, Lan K. "Dynamical modelling of feedback gene regulatory networks." Diss., Lincoln University, 2009. http://hdl.handle.net/10182/1340.

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Living cells are made up of networks of interacting genes, proteins and other bio-molecules. Simple interactions between network components in forms of feedback regulations can lead to complex collective dynamics. A key task in cell biology is to gain a thorough understanding of the dynamics of intracellular systems and processes. In this thesis, a combined approach of mathematical modelling, computational simulation and analytical techniques, has been used to obtain a deeper insight into the dynamical aspects of a variety of feedback systems commonly encountered in cells. These systems range

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Dekoninck, Sophie. "Defining the molecular and cellular mechanisms underlying wound repair and postnatal growth in the mouse epidermis." Doctoral thesis, Universite Libre de Bruxelles, 2020. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/303112.

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The epidermis is the first barrier of protection of living organisms against external attacks. It is constantly renewed throughout life, through a process called "homeostasis", which ensures that every cell lost on its surface is replaced by new ones. Recent studies have shown that this balance is ensured by a hierarchy of stem cells (SC) and progenitors that perform 3 types of cell divisions, each having a fixed probability. Although the epidermis has been extensively studied during homeostasis, little is known about the cellular dynamics taking place when the epidermis must expand its surfac

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Xie, Zhi. "Modelling genetic regulatory networks: a new model for circadian rhythms in Drosophila and investigation of genetic noise in a viral infection process." Phd thesis, Lincoln University. Agriculture and Life Sciences Division, 2007. http://theses.lincoln.ac.nz/public/adt-NZLIU20070712.144258/.

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In spite of remarkable progress in molecular biology, our understanding of the dynamics and functions of intra- and inter-cellular biological networks has been hampered by their complexity. Kinetics modelling, an important type of mathematical modelling, provides a rigorous and reliable way to reveal the complexity of biological networks. In this thesis, two genetic regulatory networks have been investigated via kinetic models. In the first part of the study, a model is developed to represent the transcriptional regulatory network essential for the circadian rhythms in Drosophila. The model

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Mouawad, Charbel. "Transfert de matière dans un système solide/liquide "ions/eau/pectine" : interactions, partage ionique et simulation par dynamique moléculaire." Thesis, Vandoeuvre-les-Nancy, INPL, 2007. http://www.theses.fr/2007INPL072N/document.

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Mass transfer intervening during the process of immersion influences the final composition of the product. These transfers primarily depend on the size of the immersed products, as well as temperature, the concentration and the nature of the solution of immersion. The main objective of this work is to study the mass transfer phenomena (water loss and solid gain) in solid/liquid system constituted of vegetable product (eggplant) immerged in salt solution. We determined the kinetic studies of eggplant in different salts solutions with two concentrations (saturation and 20%) at 3°C. The physicoch

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Thompson, Duncan. "Modeling of Molecular Weight Distributions in Ziegler-Natta Catalyzed Ethylene Copolymerizations." Thesis, 2009. http://hdl.handle.net/1974/1896.

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The objective of this work is to develop mathematical models to predict molecular weight distributions (MWDs) of ethylene copolymers produced in an industrial gas-phase reactor using a Ziegler-Natta (Z-N) catalyst. Because of the multi-site nature of Z-N catalysts, models of Z-N catalyzed copolymerization tend to be very large and have many parameters that need to be estimated. It is important that the data that are available for parameter estimation be used effectively, and that a suitable balance is achieved between modeling rigour and simplification. In the thesis, deconvolution analysis is

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Owusu, Frank K. "Mathematical modelling of low HIV viral load within Ghanaian population." Thesis, 2020. http://hdl.handle.net/10500/26903.

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Comparatively, HIV like most viruses is very minute, unadorned organism which cannot reproduce unaided. It remains the most deadly disease which has ever hit the planet since the last three decades. The spread of HIV has been very explosive and mercilessly on human population. It has tainted over 60 million people, with almost half of the human population suffering from AIDS related illnesses and death finally. Recent theoretical and computational breakthroughs in delay differential equations declare that, delay differential equations are proficient in yielding rich and plausible dynamic

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Ivan, Matúš. "Modelování představ žáků o chemických principech s využitím matematiky." Doctoral thesis, 2018. http://www.nusl.cz/ntk/nusl-388766.

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Key words mathematical modelling, chemical principles, shape and structure of the molecules, visualisation of chemical structures, chemistry and mathematics interdisciplinarity Ivan, Matúš: Modelling students' conceptions on chemical principles using mathematics. (Ph.D. Thesis). Prague: Faculty of Science, Charles University, 2018. Abstract The primary aims of the dissertation project is identification of "contact areas" of subjects of chemistry and mathematics and creation of interventions to solve the problems of chosen areas. At first, it was necessary to analyse available literature by the

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Books on the topic "Mathematical molecular modelling"

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

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Molecular modelling for beginners. 2nd ed. Hoboken, NJ: Wiley, 2008.

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Molecular and particle modelling of laminar and turbulent flows. Hackensack, N.J: World Scientific, 2005.

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Molecular Modelling für Anwender: Anwendung von Kraftfeld- und MO-Methoden in der organischen Chemie. Stuttgart: Teubner, 1991.

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Comba, P. Molecular modeling of inorganic compounds. Weinheim: VCH, 1995.

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Comba, Peter. Molecular modeling of inorganic compounds. 2nd ed. Weinheim: Wiley-VCH, 2001.

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7

Applied Pulp and Paper Molecular Modelling Symposium (1st 2005 Montreal, Canada). The proceedings of the first applied pulp and paper molecular modelling symposium: August 24-26, 2005, McCord Museum, McGill University, Montreal, Canada. Montreal: Cascades Inc., 2006.

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Applied Pulp and Paper Molecular Modelling Symposium (1st 2005 Montreal, Canada). The proceedings of the first applied pulp and paper molecular modelling symposium: August 24-26, 2005, McCord Museum, McGill University, Montreal, Canada. Montreal: Cascades Inc., 2006.

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9

Alberte, Pullman, Jortner Joshua, and Pullman Bernard 1919-, eds. Modelling of biomolecular structures and mechanisms: Proceedings of the Twenty-seventh Jerusalem Symposium on Quantum Chemistry and Biochemistry held in Jerusalem, Israel, May 23-26, 1994. Dordrecht: Kluwer Academic Publishers, 1995.

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1960-, Rhodes John A., ed. Mathematical models in biology: An introduction. Cambridge, UK: Cambridge University Press, 2004.

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Book chapters on the topic "Mathematical molecular modelling"

1

Suzuki, Takashi. "Molecular Dynamics." In Lecture Notes on Mathematical Modelling in the Life Sciences, 1–11. Singapore: Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-3671-2_1.

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Getto, Philipp, and Anna Marciniak-Czochra. "Mathematical Modelling as a Tool to Understand Cell Self-renewal and Differentiation." In Methods in Molecular Biology, 247–66. New York, NY: Springer New York, 2015. http://dx.doi.org/10.1007/978-1-4939-2519-3_15.

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Varfolomeev, Sergey, Viktor Bykov, and Svetlana Tsybenova. "Kinetic modelling of processes in the cholinergic synapse. Mechanisms of functioning and control methods." In ORGANOPHOSPHORUS NEUROTOXINS, 127–39. ru: Publishing Center RIOR, 2020. http://dx.doi.org/10.29039/22_127-139.

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The kinetic model describing the dynamics of synaptic “discharge” taking into account the kinetics of the injection of the neurotransmitter into the synaptic cleft, the pH-dependence of catalytic activity of the enzyme and diffusion withdrawal of protons is proposed and studied. In the framework of the kinetic model, the functioning of the cholinergic synapse is considered. The results of mathematical modeling of changes in the level of acetylcholine, induced pH impulse, the influence of the frequency of impulse transfer and inhibition of acetylcholinesterase are presented. Physico-chemical explanation for a number of important physiological phenomena, such as neuromuscular paralysis, the molecular mechanism of neurological memory, actions of nerve poisons and toxins and Alzheimer’s disease is given.

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Varfolomeev, Sergey, Viktor Bykov, and Svetlana Tsybenova. "Kinetic modelling of processes in the cholinergic synapse. Mechanisms of functioning and control methods." In Organophosphorous Neurotoxins, 121–33. ru: Publishing Center RIOR, 2020. http://dx.doi.org/10.29039/chapter_5e4132b600e1c6.27895580.

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The kinetic model describing the dynamics of synaptic “discharge” taking into account the kinetics of the injection of the neurotransmitter into the synaptic cleft, the pH-dependence of catalytic activity of the enzyme and diffusion withdrawal of protons is proposed and studied. In the framework of the kinetic model, the functioning of the cholinergic synapse is considered. The results of mathematical modeling of changes in the level of acetylcholine, induced pH impulse, the influence of the frequency of impulse transfer and inhibition of acetylcholinesterase are presented. Physico-chemical explanation for a number of important physiological phenomena, such as neuromuscular paralysis, the molecular mechanism of neurological memory, actions of nerve poisons and toxins and Alzheimer’s disease is given.

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Chan, Yue. "CHAPTER 9. Mathematical Modelling and Simulations for Using Nanotubes and Graphene for Ultrafiltration and Molecular and Charge Transport." In Ambipolar Materials and Devices, 214–25. Cambridge: Royal Society of Chemistry, 2020. http://dx.doi.org/10.1039/9781788019279-00214.

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Carvalho, S. A., and M. L. Martins. "Biochemical Warfare Between Living Organisms for Survival: Mathematical Modelling." In Bioactive Molecules in Food, 1–38. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-319-76887-8_52-1.

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Antkowiak, Michał. "Parallel Exact Diagonalization Approach to Large Molecular Nanomagnets Modelling." In Parallel Processing and Applied Mathematics, 351–58. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-78054-2_33.

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Santillán, Moisés. "Molecule Synthesis and Degradation." In Lecture Notes on Mathematical Modelling in the Life Sciences, 29–49. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-06689-9_4.

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Antkowiak, Michał, Łukasz Kucharski, and Grzegorz Kamieniarz. "Genetic Algorithm and Exact Diagonalization Approach for Molecular Nanomagnets Modelling." In Parallel Processing and Applied Mathematics, 312–20. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-32152-3_29.

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Antkowiak, Michał, Łukasz Kucharski, and Monika Haglauer. "clique: A Parallel Tool for the Molecular Nanomagnets Simulation and Modelling." In Parallel Processing and Applied Mathematics, 312–22. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-43222-5_27.

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Conference papers on the topic "Mathematical molecular modelling"

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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 physic

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NABIEVICH, H. B., S. MAHRUY, H. M. BAHROMOVNA, and A. B. RAHIMBERDIEVICH. "MATHEMATICAL AND COMPUTER MODELLING CONTROL MECHANISMS OF HIERARCHICAL MOLECULAR-GENETIC SYSTEMS." In International Symposium on Mathematical and Computational Biology. WORLD SCIENTIFIC, 2010. http://dx.doi.org/10.1142/9789814304900_0005.

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Stepanova, Larisa V., and Oksana N. Belova. "A molecular dynamics simulation analysis of mixed mode crack growth." In 29TH RUSSIAN CONFERENCE ON MATHEMATICAL MODELLING IN NATURAL SCIENCES. AIP Publishing, 2021. http://dx.doi.org/10.1063/5.0059574.

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Nikolaev, G. I., N. A. Shuldov, I. P. Bosko, A. I. Anischenko, A. V. Tuzikov, and A. M. Andrianov. "Application of Deep Learning and Molecular Modelling Methods to Identify Potential HIV-1 Entry Inhibitors." In Mathematical Biology and Bioinformatics. Pushchino: IMPB RAS - Branch of KIAM RAS, 2020. http://dx.doi.org/10.17537/icmbb20.6.

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Gerasimov, Roman M., and Pavel S. Volegov. "Modeling of interaction of edge dislocations and microvoids using molecular dynamic approach." In 28TH RUSSIAN CONFERENCE ON MATHEMATICAL MODELLING IN NATURAL SCIENCES. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0003484.

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Ryzhkov, Alexandr, and Yuriy Raikher. "Field-induced response of non-spherical magnetopolymersomes: Coarse-grained molecular dynamics model." In 29TH RUSSIAN CONFERENCE ON MATHEMATICAL MODELLING IN NATURAL SCIENCES. AIP Publishing, 2021. http://dx.doi.org/10.1063/5.0059529.

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Barker, R. S., M. R. Russell, and L. R. Whitmer. "Mathematical Modelling of a Four-Bed Molecular Sieve with CO2 and H2O Collection." In International Conference On Environmental Systems. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 1991. http://dx.doi.org/10.4271/911470.

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Sutrisno, Galo Ayu Megga Nanda, and Hayuni Retno Widarti. "The effectiveness of inquiry based learning with OE3R strategy for conceptual understanding of molecular shape of high school students’." In 28TH RUSSIAN CONFERENCE ON MATHEMATICAL MODELLING IN NATURAL SCIENCES. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0000620.

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Pyatkov, M. I., A. Y. Zaytsev, M. M. Olshevets, and N. S. Fialko. "Implementation of partially automated calculations on hybrid supercomputers in the modelling of charge transfer in quasi-one-dimensional molecular chains." In Mathematical Biology and Bioinformatics. Pushchino: IMPB RAS - Branch of KIAM RAS, 2018. http://dx.doi.org/10.17537/icmbb18.66.

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Zucca, Alessandro, Daniele L. Marchisio, Antonello A. Barresi, and Giancarlo Baldi. "Mathematical Modelling of Particle Formation in Combustion Processes." In ASME 8th Biennial Conference on Engineering Systems Design and Analysis. ASMEDC, 2006. http://dx.doi.org/10.1115/esda2006-95407.

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In recent years the problem of studying particle formation and evolution in turbulent flames has become increasingly important, for both environmental and technological reasons. Information on particle size and morphology is often required, since these characteristics largely influence the effects of particulate matter on human health and global climate in the case of soot. A mathematical model able to describe the evolution of these particulate systems must solve the population balance equation within a Computational Fluid Dynamics (CFD) code that predicts the temperature, composition and vel

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