Sökning: "functional structure"
Visar resultat 1 - 5 av 1360 avhandlingar innehållade orden functional structure.
Sammanfattning : Predicting the three-dimensional (3D) structure of proteins is a central problem in biology. These computationally predicted 3D protein structures have been successfully applied in many fields of biomedicine, e.g. family assignments and drug discovery. LÄS MER
Sammanfattning : Mapping of the human genome has been instrumental in understanding diseasescaused by changes in single genes. However, disease mechanisms involvingmultiple genes have proven to be much more elusive. Their complexityemerges from interactions of intracellular molecules and makes them immuneto the traditional reductionist approach. LÄS MER
Sammanfattning : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. LÄS MER
Sammanfattning : Many algorithms have to be implemented over and over again for different datatypes, either because datatypes change during the development of programs, or because the same algorithm is used for several datatypes. Examples of such algorithms are equality tests, pretty printers, and pattern matchers, and polytypic programming is a paradigm for expressing such algorithms. LÄS MER
5. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics
Sammanfattning : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. LÄS MER