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Showing 1 to 20 of 1536 for “"Molecular Dynamics"”.

  1. Quasicentroid Molecular Dynamics

    Trenins, GeorgijsUniversity of Cambridge2020

    … 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 …

    cambridge Repository record

  2. Studies in Molecular Dynamics

    Noid, Donald WilliamUniversity of Illinois at Urbana-Champaign2014

    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

    uiuc Repository record

  3. Halide in Molecular Dynamics

    Gayle Jr., RicardoMassachusetts Institute of Technology2023

    … 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 …

    mit Repository record

  4. On Adiabatic Quantum Molecular Dynamics

    Gherghe, Sebastian Tudor2024

    … 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 …

    toronto-retro Repository record

  5. GPU-Optimized Molecular Dynamics Simulations

    Lipscomb, Tyson JosephWake Forest University2012

    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 …

    wfu Repository record

  6. A molecular dynamics visualisation framework

    University of Malta2008

    … 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 …

    malta Repository record

  7. Laser-control of molecular dynamics

    Gräfe, StefanieUniversität Würzburg

    … 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 …

    wurz-thes Repository record

  8. Semiclassical Studies in Molecular Dynamics

    Koszykowski, Michael LeoUniversity of Illinois at Urbana-Champaign2015

    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

    uiuc Repository record

  9. Molecular dynamics simulation of solids

    Deutsch, Owen LeslieMassachusetts Institute of Technology1975

    Thesis. 1975. Ph.D.--Massachusetts Institute of Technology. Dept. of Nuclear Engineering.

    mit Repository record

  10. Binding NEMO: Adventures in Molecular Dynamics

    Godwin, Ryan ChristopherWake Forest University2017

    Molecular dynamics is an indispensable tool for dissecting atomic-level interactions of critical physiological macromolecules.

    wfu Repository record

  11. Molecular Dynamics Simulations of Amphiphilic Molecules

    McMullen Jr., Roger L2011

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    shu-thes Repository record

  12. Molecular dynamics simulations of polyelectrolyte brushes

    Narayanan Nair, Arun KumarUniversität Potsdam

    … 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 …

    potsdam-diss Repository record

  13. Molecular dynamics studies of n-alkanes

    Edberg, Roger Alan1987

    aus-cath Repository record

  14. Molecular dynamics studies of n-alkanes

    Edberg, Roger Alan1987

    anu Repository record

  15. Longer Time Steps for Molecular Dynamics

    Izaguirre Paz, Jesus AntonioUniversity of Illinois at Urbana-Champaign2015

    "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 …

    uiuc Repository record

  16. Molecular Dynamics Studies Of Mechanical Proteins

    Gao, Mu2012

    Submitted by Meng Tao (mengtao2@illinois.edu) on 2012-10-12T21:57:11Z No. of bitstreams: 1 Gao.pdf: 9119034 bytes, checksum: 8168709697a06acf2321b34e9a51cce1 (MD5)

    uiuc Repository record

  17. Molecular dynamics simulation of boundary lubrication

    Yim, Shon W., 1973-Massachusetts Institute of Technology1997

    Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 1997.

    mit Repository record

  18. Investigating Secondary Structure Features of YAP1 Protein Fragments Using Molecular Dynamics (MD) and Steered Molecular Dynamics (SMD) Simulations

    Guinto, Ferdiemar Cardenas, Jr.

    u-pacific Repository record

  19. Molecular dynamics simulation of grain boundary migration

    Zhou, JianCuvillier2012

    aachen Repository record

  20. Optimization of force fields for molecular dynamics

    Di Pierro, MicheleThe University of Texas at Austin2014

    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 …

    texas Repository record

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