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Showing result 1 - 5 of 6 swedish dissertations matching the above criteria.

2. 1. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

   Author : Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

   Abstract : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. READ MORE

4. 2. Modeling Kinetics of Protein-Ligand Systems

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

   Abstract : 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. READ MORE

5. 3. Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling

   Author : Yan Wang; Hans Ågren; Vincenzo Carravetta; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; bio-nanocomposite; interfacial mechanism; binding affinity; dimensional stability; counterions; hydration; stress-strain behavior; xyloglucan; chitosan; chitin; molecular dynamics; montmorillonite.; 生物复合材料，界面机理，分子间亲和力，材料尺寸稳定性，抗衡离子，水合作用，应力应变表现， 木葡聚糖，壳聚糖，甲壳素，分子动力学模拟，蒙脱土; bio-nanokompositer; gränsytor; affinitet; dimensionsstabilitet; jonhydrering; spännings-töjningsbeteende; xyloglukan; kitosan; kitin; molekyldynamisk; montmorillonit.; Kemi; Chemistry; Fiber- och polymervetenskap; Fibre and Polymer Science; Teknisk materialvetenskap; Materials Science and Engineering;

   Abstract : In this thesis, bio-nanocomposites made from two alternative biopolymers and montmorillonite (Mnt) clay have been investigated by molecular modelling. These biopolymers are xyloglucan (XG) and chitosan (CHS), both of which are abundant, renewable, and cost-effective. READ MORE

6. 4. Investigations of chemical and enzymatic functionalization of affinity proteins

   Author : Anders Myrhammar; Amelie Eriksson Karlström; Per-Åke Nygren; Christian Heinis; KTH; []
   Keywords : Affinity protein; affibody; conjugation; solid phase peptide synthesis; proteolytic stability; peptide nucleic acid PNA .; Bioteknologi; Biotechnology;

   Abstract : AbstractAffinity proteins are important reagents in research, diagnostics and therapeutic settings. The focus of this thesis has been on investigating different chemical and enzymatic strategies for engineering of affinity proteins to generate affinity reagents with improved or changed functionality. READ MORE

7. 5. On the estimation of ligand binding affinities

   Author : Samuel Genheden; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

   Abstract : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. READ MORE