Dissertations / Theses on the topic 'Molecular Dynamics Simulation Molecular dynamics'
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Cai, Qiong. "Hybrid molecular dynamics simulation." Thesis, University of Edinburgh, 2007. http://hdl.handle.net/1842/10849.
Full textSargant, Robert John. "Molecular dynamics simulations of elongated molecules." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/molecular-dynamics-simulations-of-elongated-molecules(35c31c02-aa1f-4c87-bab9-db81d813974b).html.
Full textBekker, Hendrik. "Molecular dynamics simulation methods revised." [Groningen] : [Groningen] : Rijksuniversiteit Groningen ; [University Library Groningen] [Host], 1996. http://irs.ub.rug.nl/ppn/14860532X.
Full textDoig, Michael. "Molecular dynamics simulations of surface-active molecules under dynamic conditions found in engines." Thesis, University of Edinburgh, 2013. http://hdl.handle.net/1842/17968.
Full textTarmyshov, Konstantin B. "Molecular dynamics simulations." Phd thesis, [S.l.] : [s.n.], 2007. https://tuprints.ulb.tu-darmstadt.de/787/1/000_pdfsam_PhD_thesis_-_All_-_LinuxPS2PDF.ps.pdf.
Full textBaker, Joseph Lee. "Steered Molecular Dynamics Simulations of Biological Molecules." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/205416.
Full textWildman, Jack. "Molecular dynamics simulations of conjugated semiconducting molecules." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3261.
Full textErnst, Matthew Brian. "Molecular dynamics simulation of DNA lesions." Online access for everyone, 2005. http://www.dissertations.wsu.edu/Thesis/Fall2005/m%5Fernst%5F121305.pdf.
Full textNaser, Md Abu. "Molecular dynamics simulation of protein adsorption." Thesis, Heriot-Watt University, 2008. http://hdl.handle.net/10399/2187.
Full textLu, Lanyuan Berkowitz Max L. "Molecular dynamics simulation of amphiphilic aggregates." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2007. http://dc.lib.unc.edu/u?/etd,787.
Full textTitle from electronic title page (viewed Dec. 18, 2007). " ... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.
Sun, Jizhong. "Molecular dynamics simulation of colloidal monolayers." Thesis, University of Hull, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.397087.
Full textDing, Wei. "Molecular dynamics simulation of biomembrane systems." Thesis, Queen Mary, University of London, 2018. http://qmro.qmul.ac.uk/xmlui/handle/123456789/36217.
Full textYim, Shon W. 1973. "Molecular dynamics simulation of boundary lubrication." Thesis, Massachusetts Institute of Technology, 1997. http://hdl.handle.net/1721.1/44493.
Full textSun, Mingqiu. "Molecular dynamics simulation of fluid systems /." The Ohio State University, 1994. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487849696964891.
Full textYani, Yin. "Molecular dynamics simulation of nanocomposite materials." [Ames, Iowa : Iowa State University], 2009.
Find full textMizuno, Hideyuki. "Molecular Dynamics Simulation Studies of Dynamical Properties of Supercooled Liquids." 京都大学 (Kyoto University), 2012. http://hdl.handle.net/2433/157540.
Full textTriandafilidi, Vasilii. "Molecular dynamics simulation of polymer crystallization process." Thesis, University of British Columbia, 2015. http://hdl.handle.net/2429/54825.
Full textApplied Science, Faculty of
Chemical and Biological Engineering, Department of
Graduate
Vedell, Peter Thomas. "Boundary value approaches to molecular dynamics simulation." [Ames, Iowa : Iowa State University], 2007.
Find full textLion, Thomas. "Osmosis : a molecular dynamics computer simulation study." Thesis, University of Edinburgh, 2013. http://hdl.handle.net/1842/7877.
Full textSanchez-Castillo, Francisco Xavier. "Compaction of powders by molecular dynamics simulation." Thesis, King's College London (University of London), 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.272141.
Full textAlsayegh, Rajab. "Vision-augmented molecular dynamics simulation of nanoindentation." Thesis, Brunel University, 2016. http://bura.brunel.ac.uk/handle/2438/13660.
Full textSweet, Christopher Richard. "Hamiltonian thermostatting techniques for molecular dynamics simulation." Thesis, University of Leicester, 2004. http://hdl.handle.net/2381/30526.
Full textAhammed, Ballal. "MOLECULAR DYNAMICS SIMULATION OF SELF-HEALING POLYMERS." Miami University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=miami1564686567714321.
Full textVaitheeswaran, Subramanian. "Computer Simulations of Partially Confined Water." Fogler Library, University of Maine, 2004. http://www.library.umaine.edu/theses/pdf/VaitheeswaranS2004.pdf.
Full textGunnerson, Kim Noreen. "Computer simulation studies of molecular interactions by application of classical molecular dynamics /." Thesis, Connect to this title online; UW restricted, 2007. http://hdl.handle.net/1773/8668.
Full textHarrell, Anthony F. "Molecular dynamic modeling and simulation for polymers /." [United States] : Storming Media, 2003. http://library.nps.navy.mil/uhtbin/hyperion-image/03sep%5FHarrell.pdf.
Full textJelinek, Bohumir. "Molecular dynamics simulations of metals." Diss., Mississippi State : Mississippi State University, 2008. http://library.msstate.edu/etd/show.asp?etd=etd-11072008-130216.
Full textHedman, Fredrik. "Algorithms for Molecular Dynamics Simulations." Doctoral thesis, Stockholm University, Department of Physical, Inorganic and Structural Chemistry, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1008.
Full textMethods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed.
A method for performing ab initio MD is described; the method essentially recomputes the interaction potential at each time-step. It has been tested on a system of liquid water by comparing results with other simulation methods and experimental results. Different strategies for parallelization are explored.
Furthermore, data-parallel methods for short-range and long-range interactions on massively parallel platforms are described and compared.
Next, a method for treating electrostatic interactions in MD simulations is developed. It combines the traditional Ewald summation technique with the nonuniform Fast Fourier transform---ENUF for short. The method scales as N log N, where N is the number of charges in the system. ENUF has a behavior very similar to Ewald summation and can be easily and efficiently implemented in existing simulation programs.
Finally, an outlook is given and some directions for further developments are suggested.
Huhges, Samantha Jayne. "Molecular dynamics simulations of LysU." Thesis, Imperial College London, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.269701.
Full textElcock, Adrian Hamilton. "Molecular dynamics simulations of DNA." Thesis, University of Oxford, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239313.
Full textLundgren, Johan Mathias. "Molecular dynamics simulations of wetting." Thesis, University of Bristol, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.397888.
Full textBass, Alexander. "Molecular dynamics simulations of sonoluminescence." Diss., Restricted to subscribing institutions, 2009. http://proquest.umi.com/pqdweb?did=1790349561&sid=1&Fmt=2&clientId=1564&RQT=309&VName=PQD.
Full textChen, Zhaoyang. "Molecular dynamics simulation of charged dusts in plasmas." [S.l.] : [s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=971847266.
Full textKormann, Katharina. "Efficient and Reliable Simulation of Quantum Molecular Dynamics." Doctoral thesis, Uppsala universitet, Avdelningen för beräkningsvetenskap, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-180251.
Full texteSSENCE
Klingelhoefer, Jochen W. "Biophysics of nanopores-multiscale molecular dynamics simulation studies." Thesis, University of Oxford, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.540136.
Full textBehera, Santosh K. "Molecular Dynamics Simulation of Crack Propagation in Nickel." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1285010270.
Full textAbd, Halim Khairul Bariyyah. "Molecular dynamics simulation studies of transmembrane signalling proteins." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:bc9e1e0e-433c-4adb-8374-1065eac0f37e.
Full textBruce, Neil John. "Investigating protein conformational change via molecular dynamics simulation." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/investigating-protein-conformational-change-via-molecular-dynamics-simulation(17145939-f643-4b23-bbb9-029cf5489c15).html.
Full textLunt, William S. "Molecular dynamics simulation of fatigue damage in metals." Thesis, Monterey, Calif. : Springfield, Va. : Naval Postgraduate School ; Available from National Technical Information Service, 2003. http://library.nps.navy.mil/uhtbin/hyperion-image/03Dec%5FLunt.pdf.
Full textPoter, Simon Christopher. "Fluid phase coexistence by molecular simulation." Thesis, University of Southampton, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.242790.
Full textBanerjee, Soumik. "Molecular Simulation Of Nanoscale Transport Phenomena." Diss., Virginia Tech, 2008. http://hdl.handle.net/10919/28252.
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Zhang, Qiong. "Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33439.
Full textQC 20110513
Zhang, Junfang. "Computer simulation of nanorheology for inhomogenous fluids." Australasian Digital Thesis Program, 2005. http://adt.lib.swin.edu.au/public/adt-VSWT20050620.095154.
Full textA thesis submitted in fulfilment of requirements for the degree of Doctor of Philosophy, Centre for Molecular Simulation, School of Information Technology, Swinburne University of Technology - 2005. Typescript. Bibliography: p. 164-170.
Yimer, Yeneneh Yalew. "Molecular Ordering, Structure and Dynamics of Conjugated Polymers at Interfaces: Multiscale Molecular Dynamics Simulations." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1416796729.
Full textMa, Ning. "On the Conformational Dynamics of DNA: A Perspective from Molecular Dynamics Simulations." Scholar Commons, 2017. http://scholarcommons.usf.edu/etd/6729.
Full textWarren, Davis Morgan. "Molecular dynamics simulation of barite and celestite ion-pairs." Thesis, Georgia Institute of Technology, 2011. http://hdl.handle.net/1853/41177.
Full textSpearot, Douglas Edward. "Interface cohesion relations based on molecular dynamics simulations." Thesis, Georgia Institute of Technology, 2001. http://hdl.handle.net/1853/17862.
Full textChen, Jingzhi. "Molecular dynamics simulation of the self-assembly of icosahedral virus." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLS326/document.
Full textViruses are known for infecting all classes of living organisms on Earth, whether vegetal or animal. Virions consist of a nucleic acid genome protected by a single or multilayered protein shell called capsid, and in some cases by an envelope of lipids. The viral capsid is generally made of hundreds or thousands of proteins forming ordered structures. Half of all known viruses exhibit an icosahedral symmetry, the rest being helical, prolate or having a complex irregular structure. Recently, viral particles have attracted an increasing attention due to their extremely regular structure and their potential use for fabricating nanostructures with various functions. Therefore, understanding the assembly mechanisms underlying the production of viral particles is not only helpful to the development of inhibitors for therapeutic purpose, but it should also open new routes for the self-assembly of complex supramolecular materials. To date, numerous experimental and theoretical investigations on virus assembly have been performed. Through experimental investigations, a lot of information have been obtained on virus assembly, including the proper conditions required for the assembly and the kinetic pathways. Combining those information and theoretical methods, an initial understanding of the assembly mechanism of viruses has been worked out. However, information coming purely from experiments cannot give the whole picture, in particular at a microscopic scale. Therefore, in this thesis, we employed computer simulations, including Monte Carlo and molecular dynamics techniques, to probe the assembly of virus, with the expectation to gain new insights into the molecular mechanisms at play
Palaiokostas-Avramidis, Michail. "Molecular dynamics simulations of small molecule permeation through lipid membranes." Thesis, Queen Mary, University of London, 2017. http://qmro.qmul.ac.uk/xmlui/handle/123456789/31859.
Full textWhitehead, L. "Computer simulation of biological membranes and membrane bound proteins." Thesis, University of Southampton, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.297412.
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