Sökning: "Entropy"

Visar resultat 16 - 20 av 318 avhandlingar innehållade ordet Entropy.

  1. 16. Recovery of Kraft Black Liquor - Alternative Processes and System Analysis

    Författare :Tobias Richards; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; shrinking-core; entropy; Kraft black liquor; equilibrium; thermodynamic efficiency; direct causticization;

    Sammanfattning : Besides the conventional recovery process, there are several possible processes whereby the cooking chemicals in kraft black liquor can be recovered. A part of one of the possible processes, direct causticization using titanate, has been studied in detail. LÄS MER

  3. 17. Theoretical studies of protein-ligand binding

    Författare :Majda Misini Ignjatovic; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP;

    Sammanfattning : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. LÄS MER

  4. 18. Free-energy studies of ligand-binding affinities

    Författare :Vilhelm Ekberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; free energy perturbation; drug design; ligand-binding affinity; entropy; molecular mechanics; molecular dynamics;

    Sammanfattning : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. LÄS MER

  5. 19. Continuity and Positivity Problems in Pseudo-differential Calculus

    Författare :Joachim Toft; Matematik (naturvetenskapliga fakulteten); []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; funktionsanalys; fourieranalys; Serier; functional analysis; Fourier analysis; Series; Entropy.; Young s inequality; Twisted convolution; Schatten-von Neumann; Lower bounds; Weyl Calculus; Pseudo-differential Operqator; Continuity; Positivity;

    Sammanfattning : The paper deals with various positivity and continuity questions arising in the Weyl calculus of pseudo-differential operators. Let W be a symplectic vector space. LÄS MER

  7. 20. Rational redesign of Candida antarctica lipase B

    Författare :Anders Magnusson; Karl Hult; Bernhard Hauer; KTH; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Biochemistry; Candida antarctica lipase B; rational redesign; secondary alcohols; substrate-assisted catalysis; S-selective; entropy; aldolase; stereospecificity pocket; oxyanion hole.; Biokemi; Biochemistry; Biokemi;

    Sammanfattning : This thesis describes the use of rational redesign to modify the properties of the enzyme Candida antarctica lipase B. Through carefully selected single-point mutations, we were able to introduce substrate-assisted catalysis and to alter the reaction specificity. LÄS MER