Search for dissertations about: "protein force field"

Showing result 1 - 5 of 40 swedish dissertations containing the words protein force field.

  2. 1. 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

  4. 2. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins

    Author : Stephanie Jephthah; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; force field; Monte Carlo; coarse-grained modeling; simulation; intrinsically disordered protein; histatin 5; small-angle x-ray scattering; circular dichroism; atomistic MD simulations; all-atom protein models;

    Abstract : The main goal of this compilation thesis has been to investigate the conformational ensemble of the intrinsically disordered protein (IDP) histatin 5 by using a mixture of experimental and computational techniques including, but not limited to, small-angle X-ray scattering (SAXS), circular dichroism (CD) spectroscopy, atomistic molecular dynamics (MD) simulations, and coarse-grained Monte Carlo (MC) simulations. Histatin 5 is a peptide of particular interest for two reasons. READ MORE

  5. 3. Assembling a toolkit for computational dissection of dense protein systems

    Author : Daniel Nilsson; Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; macromolecular crowding; liquid-liquid phase separation; Monte Carlo simulation; time-lagged independent component analysis; finite-size scaling; polymer field theory; protein force field; Fysicumarkivet A:2021:Nilsson;

    Abstract : The cellular interior is a dense environment. Understanding how such an environment impacts the properties of proteins and other macromolecules, as well as how weak, non-specific interactions drive processes such as protein droplet formation through liquid-liquid phase separation, is a major challenge in biological physics. READ MORE

  6. 4. Bioelectronic Nanosensor Devices for Environmental and Biomedical Analysis

    Author : Klas Risveden; Tillämpad biokemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Regional Ion Sensitive Field Effect Transistor; Region Ion Sensitive Field Effect Transistor; RISFET; Conducting channel; Bioelectronic Nanosensor; Bioelectronic; Biosensor; Nanosensor; Chemical Sensor; Sensor; Semiconductor sensor; Single molecule trapping; Scaling; Protein trapping; Nanoelectronics; Lab-on-a-chip; pico-ammeter; Nanobiosensor; Sample Applicator; Sequential Batch Analysis; Sequential Batch Analysis System; SBAS; Nanowire; Branched nanowire structure; Nanotree; Nanorod; Nano processing; Micro processing; Electron Beam Lithography; EBL; UV-lithography; Molecular Imprinting; DUV-lithography; Moleculary Imprinted Polymers; MIP; Biomimetics; QCM; Biomimetic sensor; Quartz Crystal Microbalance; QCM-D; Nanoparticles; Acetylcholine esterase; Glucose oxidase; Glucose; Gluconolactone; Propranolol; Gluconate; Carbofuran; Neurotoxic; Environmental analysis; Biomedical Analysis; Biotechnology; Medicine; Pesticide; Food Technology; Analyis; Flow Injection Analysis; FIA; Scanning Probe Microscopy; Scanning Kelvin Probe Microscopy; SPM; KPM; AFM; SKM; KPFM; SKPM; Nanostructures.; Atomic Force Microscopy; KFM;

    Abstract : A new type of Bioelectronic Nanosensor Device with potential applications in medicine,biotechnology and environmental analysis was designed. The nanosensor is based on RISFET (Regional Ion Sensitive Field Effect Transistor) technology. READ MORE

  7. 5. On the mechanism of Urea-induced protein denaturation

    Author : Matteus Lindgren; Per-Olof Westlund; Arnold Maliniak; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemical denaturation; Protein unfolding; urea; MD simulations; NMR spectroscopy; Biophysical chemistry; Biofysikalisk kemi; fysikalisk kemi; Physical Chemistry;

    Abstract : It is well known that folded proteins in water are destabilized by the addition of urea. When a protein loses its ability to perform its biological activity due to a change in its structure, it is said to denaturate. READ MORE