Search for dissertations about: "force field parameters"

Showing result 1 - 5 of 121 swedish dissertations containing the words force field parameters.

  2. 1. Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density

    Author : Mohammad Mehdi Ghahremanpour; David Van der Spoel; Kresten Lindorff-Larsen; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular mechanics; Force field; Drude oscillator model; Alexandria library; GROMACS; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

    Abstract : Molecular-mechanical (MM) force fields are mathematical functions that map the geometry of a molecule to its associated energy. MM force fields have been extensively used for an atomistic view into the dynamic and thermodynamics of large molecular systems in their condensed phase. READ MORE

  4. 2. Construction of force measuring optical tweezers instrumentation and investigations of biophysical properties of bacterial adhesion organelles

    Author : Magnus Andersson; Ove Axner; Lene Broeng Oddershede; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; optical tweezers; biological physics; unfolding; Escherichia coli; force measurements; energy landscape; dynamic force spectroscopy; manipulation; polymers; pili; Physics; Fysik;

    Abstract : Optical tweezers are a technique in which microscopic-sized particles, including living cells and bacteria, can be non-intrusively trapped with high accuracy solely using focused light. The technique has therefore become a powerful tool in the field of biophysics. READ MORE

  5. 3. Phase-field modeling of diffusion controlled phase transformations

    Author : Irina Loginova; KTH; []
    Keywords : phase-field; dendritic growth; grain boundary; Widmanstaetten plate; solidification;

    Abstract : Diffusion controlled phase transformations are studied bymeans of the phase-field method. Morphological evolution ofdendrites, grains and Widmanst\"atten plates is modeled andsimulated.Growth of dendrites into highly supersaturated liquids ismodeled for binary alloy solidification. READ MORE

  6. 4. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures

    Author : Yogesh Todarwal; Patrick Norman; Daniel Escudero; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulations; Force Field Parametrization; Density Functional Theory; Host-Guest Chemistry; Self-Assembly Systems; Neurodegenerative Diseases; Supramolecular Chemistry; Fluorescent Ligands; Oligothiophenes; Cyclonaphthodithiophene Diimides; Sulfonimidamide Organogelators; Helicenes.; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. READ MORE

  7. 5. Quantum Chemical Interpretation of Protein Crystal Structure

    Author : Kristina Nilsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

    Abstract : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. READ MORE