Sökning: "Atomistic models"

Visar resultat 1 - 5 av 53 avhandlingar innehållade orden Atomistic models.

1. 1. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides

   Författare :Akshay Krishna Ammothum Kandy; Peter Broqvist; Jolla Kullgren; Eddie Wadbro; Ben Hourahine; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Force fields; Electronic structure calculations; CCS; DFTB; CCS Q; repulsive fitting; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Sammanfattning : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. LÄS MER

3. 2. Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins

   Författare :Ellen Rieloff; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intrinsically disordered proteins; phosphorylation; simulations; Monte Carlo; molecular dynamics; coarse-graining; atomistic; statherin; small-angle X-ray scattering; circular dichroism;

   Sammanfattning : Intrinsically disordered proteins (IDPs) are involved in many biological processes such as signalling, regulation and recognition. One of the main questions regarding IDPs is how sequence, structure and function are related. LÄS MER

4. 3. Modeling and simulation of intrinsically disordered proteins

   Författare :Joao Henriques; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Coarse-grained models; Atomistic models; Metropolis Monte Carlo simulations; Molecular dynamics simulations; Sampling; Conformational analysis; Charge regulation; Surface adsorption;

   Sammanfattning : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. LÄS MER

5. 4. Development of large-scale molecular and nanomaterial models

   Författare :Mikhail Ivanov; Alexander P. Lyubartsev; Arnold Maliniak; Herre Jelger Risselada; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular simulations; Coarse-grained models; Lipids; TiO2 surface; Machine learning; Physical Chemistry; fysikalisk kemi;

   Sammanfattning : Molecular simulations can access unique atomic-scale information about new materials, pharmaceuticals, and biological environments, making cost-effective predictions and aiding experimental studies. They are particularly useful for describing the mechanisms of nanoscale phenomena and the biological/inorganic interfaces. LÄS MER

7. 5. Atomistic computer simulations of lipid bilayers

   Författare :Jakob Wohlert; Olle Edholm; Siewert-Jan Marrink; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

   Sammanfattning : Computer simulation has become an important tool for the study of biomolecular systems. This thesis deals with molecular dynamics simulations of one-component lipid bilayers, which may serve as models for biological membranes. LÄS MER