Sökning: "structural validation"

Visar resultat 1 - 5 av 116 avhandlingar innehållade orden structural validation.

  1. 1. Prediction of zinc-binding sites in proteins and efficient protein structure description and comparison

    Författare :Nanjiang Shu; Sven Hovmöller; Elisabeth Sauer-Eriksson; Alexander Luybartsev; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; zinc-binding; shape strings; protein structures; secondary structures; machine learning; Molecular biology; Molekylärbiologi; Biochemistry; Biokemi; Bioinformatics; Bioinformatik; Structural biology; Strukturbiologi; Biochemistry; biokemi; strukturbiologi; Structural Biology; Molecular Biology; molekylärbiologi;

    Sammanfattning : A large number of proteins require certain metals to stabilize their structures or to function properly. About one third of all proteins in the Protein Data Bank (PDB) contain metals and it is estimated that approximately the same proportion of all proteins are metalloproteins. LÄS MER

  3. 2. Applications of Structural Bioinformatics for the Structural Genomics Era

    Författare :Marian Novotny; Gerard Kleywegt; Geoff Barton; Uppsala universitet; []
    Nyckelord :Bioinformatics; structural bioinformatics; fold comparison; left-handed helix; docking; solvent-accessible surface area; register shift; X-ray crystallography; Bioinformatik;

    Sammanfattning : Structural bioinformatics deals with the analysis, classification and prediction of three-dimensional structures of biomacromolecules. It is becoming increasingly important as the number of structures is growing rapidly. LÄS MER

  4. 3. Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and Enzymes

    Författare :Lars Boukharta; Johan Åqvist; Christopher A. Reynolds; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; molecular dynamics; ligand binding; free energy perturbation; linear interaction energy; binding free energy; homology modelling; structure prediction; alanine scanning; site-directed mutagenesis; hERG; GPCR; neuropeptide Y; HIV-1 reverse transcriptase; integron integrase; Molecular Biotechnology; Molekylär bioteknik;

    Sammanfattning : Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. LÄS MER

  5. 4. Somatic Mutations in Breast Cancer Genomes : Discovery and Validation of Breast Cancer Genes

    Författare :Xiang Jiao; Tobias Sjöblom; Anne-Lise Børresen-Dale; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; breast cancer; cancer gene; pathway; somatic mutation; structural alteration; sequencing; whole genome amplification; Genetics; Genetik; Medical Genetics; Medicinsk genetik;

    Sammanfattning : Breast cancer is the most common cancer in women worldwide. However, the genetic alterations that lead to breast cancer are not fully understood. This thesis aims to identify novel genes of potential mechanistic, diagnostic or therapeutic interest in breast cancers by mutational analysis and whole-genome sequencing. LÄS MER

  7. 5. RVE generation and computational homogenization of structural battery electrolytes

    Författare :Vinh Tu; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; electrochemical transport; structural battery electrolyte; Li-ion based structural batteries; computational homogenization; RVE generation;

    Sammanfattning : The structural battery is multifunctional in the sense that it is able to carry mechanical loads, and at the same time store and deliver energy. This is made possible due to carbon fibers' ability to act not only as structural reinforcement materials, but also as electrode components. LÄS MER