Sökning: "ab-initio prediction"

Visar resultat 1 - 5 av 18 avhandlingar innehållade orden ab-initio prediction.

1. 1. Ensemble methods for protein structure prediction

   Författare :Marcin J. Skwark; Arne Elofsson; Michael Tress; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; protein structure prediction; model quality assessment; contact prediction; homology modeling; ab-initio prediction; consensus prediction; structural bioinformatics; bioinformatics; protein structure; biokemi; inriktning teoretisk kemi; Biochemistry with Emphasis on Theoretical Chemistry;

   Sammanfattning : Proteins play an essential role in virtually all of life's processes. Their function is tightly coupled to the three-dimensional structure they adopt.Solving protein structures experimentally is a complicated, time- and resource-consuming endeavor. LÄS MER

3. 2. Genome-wide structural and functional protein characterization by ab initio protein structure prediction

   Författare :Lars Malmström; Avdelningen för Biomedicinsk teknik; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Biomedicinska vetenskaper; Biomedical sciences; Saccharymyces cerevisiae; Ab initio protein structure prediction; Protein annotation;

   Sammanfattning : Very little is known about a considerable part of all proteins and it is time consuming and expensive to study each individual protein to determine its function, structure and cellular role. Proteins retain structural, functional and sequential characteristics from ancestral proteins and hence two proteins that share a common ancestor, i.e. LÄS MER

4. 3. Ab initio prediction of the mechanical properties of alloys

   Författare :Guisheng Wang; Levente Vitos; Qing-Miao Hu; Douglas Irving; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Industriell ekonomi och organisation; Industrial Engineering and Management;

   Sammanfattning : At the time of the 50th anniversary of the Kohn-Sham method, ab initio calculations based on density functional theory have formed an accurate, efficient, and reliable method to work on the properties of engineering materials. In this thesis, we use the exact muffin-tin orbitals method combined with the coherent-potential approximation to study the mechanical properties of high-technology materials. LÄS MER

5. 4. Energy Storage Materials: Insights From ab Initio Theory : Diffusion, Structure, Thermodynamics and Design

   Författare :Rafael Barros Neves de Araújo; Rajeev Ahuja; Graeme Henkelman; Uppsala universitet; []
   Nyckelord :Density Functional Theory; Defects Diffusion; Thermodynamics and Batteries.;

   Sammanfattning : The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. LÄS MER

7. 5. Ab initio atomistic simulation of metals and multicomponent alloys

   Författare :Fuyang Tian; Levente Vitos; Kalevi Kokko; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; high entropy alloys; ab inito;

   Sammanfattning : Ab initio theory provides a powerful tool to understand and predict the behavior of materials. This thesis contains both of these aspects. First we use ab initio alloy theory to investigate a new kind of complex alloy (high-entropy alloy). LÄS MER