Sökning: "interaction free energy"

Visar resultat 31 - 35 av 188 avhandlingar innehållade orden interaction free energy.

1. 31. Applications of time-dependent configuration-interaction singles for photoelectrons in attosecond and free-electron laser sciences

   Författare :Mattias Bertolino; Matematisk fysik; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; laser-assisted photoionization; photoelectron interferometry; attosecond physics; free-electron laser; second quantization; time-dependent configuration-interaction singles; surface-flux techniques;

   Sammanfattning : This thesis addresses the theoretical treatment of photoelectrons in attosecond and free-electron laser sciences. Wehave implemented methods that extract information on the photoionization process, which we use to investigateinterferometric schemes with particular focus on multiphoton ionization and strong-field effects in attosecondmetrology and coherent control of photoelectrons in free-electron laser science. LÄS MER

3. 32. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

   Författare :Tomas Hansson; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

   Sammanfattning : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. LÄS MER

4. 33. Design, Synthesis and Thermodynamic Studies of Galectin Ligands

   Författare :Maria Luisa Verteramo; Centrum för analys och syntes; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; galectin; conformational entropy; solvation; thermodynamic; interaction; molecular recognition; thiodigalactoside; diastereomer; structure-based design;

   Sammanfattning : The signaling within and between cells in biology is governed by molecular recognition between natural or synthetic ligands and proteins. This thesis project aimed to investigate the thermodynamic properties of specific interaction between synthetic ligands and galectin proteins. LÄS MER

5. 34. Numerical optimization of hull/propeller/rudder configurations

   Författare :Kaijia Han; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; fuel cost savings; optimization; pressure fluctuation; self-propulsion; RANS; verification and validation; cavitation; open water; lifting surface; hull-propeller-rudder; effective wake; efficiency; aspect ratio; lifting line; interaction;

   Sammanfattning : The new framework of the global economy has stimulated and expanded the shipbuilding and shipping industry, especially in Asia in the twenty-first century. This induces urgent and high requirements on designing and building both conventional and new types of ships with high performance, such as high speed, manoeuvrability, seaworthiness and so on. LÄS MER

7. 35. Double Layer Forces: the Role of Molecular Solvents

   Författare :Luis Pegado; Fysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Dielectric continuum model; molecular solvent; Stockmayer fluid; electrical double layer; ion-ion correlations; Monte Carlo simulations; thermodynamic modeling; pressure curves; interaction free energy; packing effects;

   Sammanfattning : The dielectric continuum model has rightfully been and continues to be a major workhorse for theory and modelling in Surface and Colloid Chemistry. Due to the implicit description of water, entering only as a scaling constant for charge-charge interactions, one would not expect it to work for short distances. LÄS MER