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Found 3 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. Environmental, health, and safety assessment of chemical alternatives during early process design: The role of predictive modeling and streamlined techniques

   Author : Gulnara Shavalieva; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; LCA; EHS; CAMD; acute aquatic toxicity; phase-change solvents; Predictive modeling; carbon capture; knowledge extraction;

   Abstract : Industrial chemicals are important for many aspects of modern life, though they can be harmful to the environment and human health. Environmental or safety concerns identified during the early design and selection of chemicals could motivate choices as to safer alternatives and process setups. READ MORE

5. 3. Environmental, health and safety assessment of phase-change solvents for post combustion CO2 capture

   Author : Gulnara Shavalieva; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; phase-change solvents; carbon capture; CAMD; LCA; EHS;

   Abstract : A novel class of solvents exhibiting liquid-liquid phase separation upon reaction with CO2 and/or change in temperature, promises significant reduction of energy requirement of the post combustion capture by chemical absorption. However, proceeding to a large-scale application of novel materials requires holistic evaluation of the aspects related to human health, safety, and environmental impacts currently missing for phase-change solvent alternatives. READ MORE