Search for dissertations about: "computational analysis of proteins"

Showing result 1 - 5 of 88 swedish dissertations containing the words computational analysis of proteins.

2. 1. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

   Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

   Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

4. 2. Computational infrared spectroscopy : Calculation of the amide I absorption of proteins

   Author : Cesare Michele Baronio; Andreas Barth; Sander Woutersen; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; infrared spectroscopy; FTIR; simulation; calculation; amide I; transition dipole coupling; F matrix; protein; amyloid β; oligomers; β-helix; Biophysics; biofysik;

   Abstract : Infrared spectroscopy is an important technique that allows to retrieve structural information from the analysis of absorption spectra. The main application of infrared spectroscopy within life science is the study of the amide I band, which is correlated with protein backbone conformation and, consequently, with the secondary structure of proteins. READ MORE

5. 3. Multivariate design of molecular docking experiments : An investigation of protein-ligand interactions

   Author : David Andersson; Anna Linusson Jonsson; Gabriele Cruciani; Umeå universitet; []
   Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Molecular docking; chemometrics; multivariate analysis; principal component analysis; PCA; design of experiments; DoE; partial least-square projections to latent structures; PLS; scoring functions; ligand-binding cavity; major histocompatibility complex; MHC; glycopeptide; T-cell.; Pharmaceutical chemistry; Läkemedelskemi; datorlingvistik; computational linguistics;

   Abstract : To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. READ MORE

6. 4. Modeling and simulation of intrinsically disordered proteins

   Author : Joao Henriques; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Coarse-grained models; Atomistic models; Metropolis Monte Carlo simulations; Molecular dynamics simulations; Sampling; Conformational analysis; Charge regulation; Surface adsorption;

   Abstract : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. READ MORE

7. 5. Latent variable based computational methods for applications in life sciences : Analysis and integration of omics data sets

   Author : Max Bylesjö; Johan Trygg; Tormod Naes; Umeå universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemometrics; orthogonal projections to latent structures; OPLS; O2PLS; K-OPLS; kernel-based; non-linear; regression; classification; Populus; Chemistry; Kemi;

   Abstract : With the increasing availability of high-throughput systems for parallel monitoring of multiple variables, e.g. levels of large numbers of transcripts in functional genomics experiments, massive amounts of data are being collected even from single experiments. READ MORE