Search for dissertations about: "molecular design"
Showing result 1 - 5 of 853 swedish dissertations containing the words molecular design.
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1. Intelligent data acquisition for drug design through combinatorial library design
Abstract : A problem that occurs in machine learning methods for drug discovery is a need for standardized data. Methods and interest exist for producing new data but due to material and budget constraints it is desirable that each iteration of producing data is as efficient as possible. READ MORE
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2. Molecular Electronics : Insight from Ab-Initio Transport Simulations
Abstract : This thesis presents the theoretical studies of electronic transport in molecular electronic devices. Such devices have been proposed and investigated as a promising new approach that complements conventional silicon-based electronics. READ MORE
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3. Ligand binding and enzyme catalysis studied by molecular dynamics simulations
Abstract : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. READ MORE
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4. Towards the Rational Design of Molecularly Imprinted Polymers
Abstract : Molecular imprinting is a technique by which polymeric materials selective for a given target molecule can be created through a casting procedure. Functionalised monomers are added to a solution of molecular templates. READ MORE
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5. On the Nature and Origin of Recognition in Molecularly Imprinted Polymers. : Paths Towards Their Rational Design
Abstract : .... READ MORE