Sökning: "molecular modelling"

Visar resultat 31 - 35 av 291 avhandlingar innehållade orden molecular modelling.

1. 31. Modelling the Molecular World of Electrolytes and Interfaces : Delving into Li-Metal Batteries

   Författare :Mahsa Ebadi; Daniel Brandell; Tejs Vegge; Uppsala universitet; []
   Nyckelord :Li-metal battery; solid polymer electrolyte; density functional theory; molecular dynamics simulation; solid electrolyte interphase;

   Sammanfattning : Lithium metal batteries (LMBs) are potential candidates for powering portable electronic devices and for electromobility. However, utilizing the reactive Li metal electrode means tackling serious challenges in terms of safety risks. LÄS MER

3. 32. Atomic Scale Modelling in Photoelectrocatalysis : Towards the Development of Efficient Materials for Solar Fuel Production

   Författare :Giane B. Damas; Carlos Moyses Araujo; Rajeev Ahuja; Clas Persson; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Photocatalytic hydrogen production; polymeric materials; donor-acceptor architecture; small molecules; density functional theory; hydrogen binding free energies; exciton binding energies; electrocatalysis; carbon dioxide conversion; formic acid production; Sn-based electrodes; Tin oxides; Ru-complexes; Metal Organic Frameworks; carbon dioxide capture.;

   Sammanfattning : Using sunlight to produce valuable chemicals has been pointed out as an interesting alternative to deal with the well-known environmental problem related to the use of fossil fuels for energy generation. Thus, it is crucial for this field the development of novel photocatalysts that could drive the uphill reactions with high efficiency while presenting low price and toxicity. LÄS MER

4. 33. Exploring Ligand Binding in HIV-1 Protease and K+ Channels Using Computational Methods

   Författare :Fredrik Österberg; Johan Åqvist; Olle Edholm; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; hERG; KcsA; AutoDock; LIE; molecular dynamics; ion channels; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi;

   Sammanfattning : Understanding protein-ligand interactions is highly important in drug development. In the present work the objective is to comprehend the link between structure and function using molecular modelling. LÄS MER

5. 34. Modelling the Protein-DNA Interface

   Författare :Malin Lüking; Shina C. Lynn Kamerlin; Ehmke Pohl; Uppsala universitet; []
   Nyckelord :Protein-DNA interactions; Molecular Dynamics; Coarse-grained simulations; gene regulation; Biokemi; Biochemistry;

   Sammanfattning : Protein-DNA interactions are crucial to life. Several millions of DNA base pair steps are organ- ised, read and protected by proteins in every cell. Protein-DNA interactions must be specific, controllable and reasonably fast. Understanding how these features coexist is one of the great challenges for biochemists and molecular biologists. LÄS MER

7. 35. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

   Författare :Marco Polimeni; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modelling; Protein Solutions; Bio-inorganic Interfaces; Coarse-Grained Models; All-Atom Models; MC simulations; MD simulations; Light Scattering LS ; Small-angle X-ray scattering SAXS ;

   Sammanfattning : Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. LÄS MER