Sökning: "molecular design"

Visar resultat 1 - 5 av 856 avhandlingar innehållade orden molecular design.

  1. 1. Intelligent data acquisition for drug design through combinatorial library design

    Författare :Simon Johansson; Chalmers tekniska högskola; []
    Nyckelord :HUMANIORA; HUMANITIES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; determinantal point processes; generative models; machine learning; drug discovery; active learning; Cheminformatics;

    Sammanfattning : 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. LÄS MER

  3. 2. Molecular Electronics : Insight from Ab-Initio Transport Simulations

    Författare :Jariyanee Prasongkit; Rajeev Ahuja; Magnus Paulsson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular Electronics; Ab Initio; DNA Sequencing; Nanoscience; Graphene; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : 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. LÄS MER

  4. 3. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Författare :Tomas Hansson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Sammanfattning : 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. LÄS MER

  5. 4. Towards the Rational Design of Molecularly Imprinted Polymers

    Författare :Håkan S Andersson; Ann-Christin Koch-Schmidt; Ian A Nicholls; Klaus Mosbach; Richard F Venn; Tillämpad biokemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Thermodynamics; Molecular Recognition; Polyvalency; Cooperativity; Electrostatic Interactions; Hydrophobic Effect; Chromatography; Frontal Analysis; HPLC; Spectroscopy; Molecularly Imprinted Polymer; Molecular Imprinting; Crown Ether; Template Polymerisation; Cyclodextrin; Biochemistry; Metabolism; Biokemi; Biotechnology; Bioteknik; molecular recognition; Biokemi;

    Sammanfattning : 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. LÄS MER

  7. 5. On the Nature and Origin of Recognition in Molecularly Imprinted Polymers. : Paths Towards Their Rational Design

    Författare :Håkan S. Andersson; Ann-Christin Koch-Schmidt; Klaus Mosbach; Maria Kempe; Högskolan i Kalmar; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular imprinting; molecular recognition; Biokemi; Biochemistry;

    Sammanfattning : .... LÄS MER