Sökning: "protein-ligand interaction"

Visar resultat 1 - 5 av 23 avhandlingar innehållade orden protein-ligand interaction.

1. 1. Chemogenomics: Models of Protein-Ligand Interaction Space

   Författare :Helena Strömbergsson; Gerard J Kleywegt; Jarl E S Wikberg; Torgeir R Hvidsten; John Overington; Uppsala universitet; []
   Nyckelord :;

   Sammanfattning : The large majority of the currently used drugs are small molecules that interact with proteins. Understanding protein-ligand recognition is thus central to drug discovery and design. Improved experimental techniques have resulted in an immense growth of drug target information. LÄS MER

3. 2. Modeling Kinetics of Protein-Ligand Systems

   Författare :Yang Zhou; Yaoquan Tu; Hans Ågren; David van der Spoel; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : Protein-ligand interactions dominate many life activities and are crucial for thedevelopment of tracers for diagnosing diseases and drugs for treating diseases.For protein-ligand interactions, the binding affinity is conventionally believedto be the most important indicator. LÄS MER

4. 3. Theoretical Studies of Protein-Ligand Interactions

   Författare :Kuang Guanglin; Tu Yaoquan; Bulone Vincent; David van der Spoel; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Binding free energy; molecular dynamics; molecular docking; metadynamics; nicotinic receptor; amyloid fibril; PH domain; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Sammanfattning : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. LÄS MER

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

   Författare :David Andersson; Anna Linusson Jonsson; Gabriele Cruciani; Umeå universitet; []
   Nyckelord :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;

   Sammanfattning : 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. LÄS MER

7. 5. Studies of protein structure, dynamics and protein-ligand interactions using NMR spectroscopy

   Författare :Tobias Tengel; Göran Larsson; Maria Sunnerhagen; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; 19F NMR; 2S albumin; PapD; protein-ligand interaction; structure; TFE; Yersinia; YopD; allergy; amphipathic helix; Ber e 1; Brazil nut; dynamics; FimC; LcrH; NMR screening; Biophysics; Biofysik;

   Sammanfattning : In the first part of the thesis, protein-ligand interactions were investigated using the chaperone LcrH, from Yersinia as target protein. The structure of a peptide encompassing the amphipathic domain (residue 278-300) of the protein YopD from Yersinia was determined by NMR in 40% TFE. LÄS MER