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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 1496 for “"Molecular dynamics"”.
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Quasicentroid Molecular Dynamics
… time-correlation functions using the classical dynamics of coordinates subject to thermally averaged Feynman path fluctuations (“the mean field”). This theory approximates the dynamics of systems at thermal equilibrium that follow quantum Boltzmann statistics and undergo rapid quantum …
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Studies in Molecular Dynamics
Made available in DSpace on 2014-12-13T20:09:53Z (GMT). No. of bitstreams: 1 7624151.pdf: 3159526 bytes, checksum: acea40c5dcc5632715cae6f0473dcc77 (MD5) Previous issue date: 1976
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Halide in Molecular Dynamics
… task is handed off to computers and simulators. Molecular dynamics, or MD, simulations tend to be extremely expensive, taking several weeks to compute less than a second’s worth of real time. Two significant reasons MD simulations are time intensive are due to the complex loop structures and math …
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GPU-Optimized Molecular Dynamics Simulations
Protein and RNA biomolecular folding and assembly problems have important applications because misfolding events are associated with diseases like Alzheimer's and Parkinson's. However, simulating biologically relevant sized biomolecules on timescales that correspond to biological functions is an …
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On Adiabatic Quantum Molecular Dynamics
… described by the Schrödinger equation. The full molecular equation is difficult to solve and compute approximations for due to the highly oscillatory nature of the solutions in space and time and due to the high dimensionality of the state space. In the spirit of Born and Oppenheimer, we study …
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A molecular dynamics visualisation framework
… these concepts. This dissertation describes a Molecular Dynamics Visualisation Framework, which is a flexible and extensible framework supporting the creation and running of Molecular Dynamics simulations. It also allows tutors to compose simulation scenarios and execute them within an …
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Laser-control of molecular dynamics
… between the applied perturbation and the molecular dynamics. The principle is most easily illustrated in regarding a classical forced oscillator. A particle moving inside the respective potential is accelerated if an external field is applied acting in the same direction as its momentum …
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Semiclassical Studies in Molecular Dynamics
Made available in DSpace on 2015-05-13T15:17:44Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 7820981.PDF: 3091673 bytes, checksum: 220d14788ce00cf9457a586cfcad7c09 (MD5) Previous issue date: 1978
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Molecular dynamics simulation of solids
Thesis. 1975. Ph.D.--Massachusetts Institute of Technology. Dept. of Nuclear Engineering.
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Binding NEMO: Adventures in Molecular Dynamics
Molecular dynamics is an indispensable tool for dissecting atomic-level interactions of critical physiological macromolecules.
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Molecular dynamics simulations of polyelectrolyte brushes
… charged polyelectrolyte brushes. Extensive molecular dynamics simulations are performed on different polyelectrolyte brush systems using local compute servers and massively parallel supercomputers. The full Coulomb interaction of charged monomers, counterions, and salt ions is treated …
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Longer Time Steps for Molecular Dynamics
"In molecular dynamics one solves Newton's equations of motion. This is a challenging problem because the number of particles is large (thousands of atoms) but more importantly because stability severely limits the length of time steps relative to the total length needed for simulations---time …
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Molecular Dynamics Studies Of Mechanical Proteins
Submitted by Meng Tao (mengtao2@illinois.edu) on 2012-10-12T21:57:11Z No. of bitstreams: 1 Gao.pdf: 9119034 bytes, checksum: 8168709697a06acf2321b34e9a51cce1 (MD5)
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Molecular dynamics simulation of boundary lubrication
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 1997.
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Optimization of force fields for molecular dynamics
A technology for optimization of potential parameters from condensed phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local minimization …
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Laser-Induced Fluorescence Studies of Molecular Dynamics
… In particular, the fluorescence of biacetyl in a molecular beam has been shown to exhibit the quantum beat effect in the time-resolved fluoresence. By the use of a simple, perturbation theory-derived analysis and also a more complicated, simulation-based method, the effective densities of the …
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Lengthening the timescale reach of molecular dynamics
Molecular dynamics (MD) is a computational method employed for studying the dynamics of nanoscale biological systems on nanosecond to microsecond timescales. Using MD, researchers can utilize experimental data from crystallography and cryo-electron microscopy to explore the functional dynamics of …
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