Sökning: "molecular simulation"

Visar resultat 16 - 20 av 308 avhandlingar innehållade orden molecular simulation.

  1. 16. Algorithms for Molecular Dynamics Simulations

    Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : Methods 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. LÄS MER

  3. 17. Structure and function studies on nrdB group I intron from bacteriophage T4

    Författare :Ann-Sofie Sjögren; Gerhart Wagner; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; Molekylärbiologi; Molecular Biology; molekylärbiologi;

    Sammanfattning : The nrdB gene of bacteriophage T4 contains a group I intron which is autocatalytic in water solutions containing salts. The group I intron self-splicing reaction consists of two consecutive transesterfication steps. The first step is the attack of an external guanosine on phosphor at the 5'-splice site. LÄS MER

  4. 18. Intracellular Flows and Fluctuations

    Författare :Johan Elf; Måns Ehrenberg; Peter Wolynes; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; mesoscopic; reaction-diffusion; protein synthesis; amino acid; flow; fluctuations; Molekylärbiologi; Molecular biology; Molekylärbiologi; Molecular Biotechnology; Molekylär bioteknik;

    Sammanfattning : Mathematical models are now gaining in importance for descriptions of biological processes. In this thesis, such models have been used to identify and analyze principles that govern bacterial protein synthesis under amino acid limitation. LÄS MER

  5. 19. Electrostatics in lipid membranes : a computer simulation study

    Författare :Jakob Wohlert; KTH; []
    Nyckelord :molecular dynamics; lipid bilayers; pme; Dipole interaction;

    Sammanfattning : .... LÄS MER

  7. 20. Variance Reduction in Analytical Chemistry : New Numerical Methods in Chemometrics and Molecular Simulation

    Författare :K. Magnus Åberg; Sven P. Jacobsson; Richard G. Brereton; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; chemometrics; pulse-coupled neural networks; peak alignment; class separability; molecular dynamics; Monte Carlo; expanded ensembles; free energy; Analytical chemistry; Analytisk kemi;

    Sammanfattning : This thesis is based on five papers addressing variance reduction in different ways. The papers have in common that they all present new numerical methods. LÄS MER