Sökning: "molekyldynamiksimuleringar"

Visar resultat 1 - 5 av 9 avhandlingar innehållade ordet molekyldynamiksimuleringar.

  1. 1. From Static Structures to Free Energy Landscapes: Characterizing Conformational Transitions in Biological Macromolecules

    Författare :Cathrine Bergh; Erik Lindahl; Gerhard Hummer; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Protein conformational transitions; molecular dynamics simulations; statistical mechanics; ion channels; Proteinkonformationsövergångar; molekyldynamiksimuleringar; statistisk mekanik; jonkanaler;

    Sammanfattning : To be alive means to temporarily counteract the fundamental dispersive driving force described by the second law of thermodynamics, eventually leading all systems to decay and disorder. In cells, this task is partly carried out by proteins - small specialized molecular machines that utilize free energy to maintain the proper functioning of the cell. LÄS MER

  3. 2. Combining Evolution and Physics through Machine Learning to Decipher Molecular Mechanisms

    Författare :Darko Mitrovic; Lucie Delemotte; Gerhard Hummer; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulation; Evolution; Enhanced Sampling; Machine Learning; Molecular Mechanism; Molekyldynamiksimuleringar; Evolution; Accelererad utforskning; Maskininlärning; Molekylära mekanismer; Biologisk fysik; Biological Physics;

    Sammanfattning : From E.coli to elephants, the cells of all living organisms are surrounded by a near impenetrable wall of lipids. The windows through the walls are membrane proteins - receptors, transporters and channels that confer communication, information and metabolites through the membrane. LÄS MER

  4. 3. A Theoretical Investigation of the Octapeptide Region in the Human Prion Protein

    Författare :Eva-Stina Riihimäki; Lars Kloo; José Manuel Martínez; Francisco Javier Luque Garriga; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; prion protein; copper; octapeptide; structure; force field parameters; coordination; non-periodic boundary conditions; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : Den kopparbindande egenskapen hos prionproteiner är sannolikt kopplad till proteinets funtion. Det mänskliga prionproteinet innehåller ett kopparbindande oktapeptidområde, där PHGGGWGQ-sekvensen upprepas fyra gånger i följd. LÄS MER

  5. 4. Development of large-scale molecular and nanomaterial models

    Författare :Mikhail Ivanov; Alexander P. Lyubartsev; Arnold Maliniak; Herre Jelger Risselada; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular simulations; Coarse-grained models; Lipids; TiO2 surface; Machine learning; Physical Chemistry; fysikalisk kemi;

    Sammanfattning : Molecular simulations can access unique atomic-scale information about new materials, pharmaceuticals, and biological environments, making cost-effective predictions and aiding experimental studies. They are particularly useful for describing the mechanisms of nanoscale phenomena and the biological/inorganic interfaces. LÄS MER

  7. 5. Properties of multilayered and multicomponent nitride alloys from first principles

    Författare :Fei Wang; Ferenc Tasnadi; Igor Abrikosov; Frank Mücklich; Claudia Draxl; Linköpings universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Sammanfattning : This thesis is a theoretical exploration of properties of multilayered and multicomponent nitride alloys, in particular their mixing thermodynamics and elastic behaviors. Systematic investigation of properties of a large class of materials, such as the multicomponent nitride solid solutions, is in line with the modern approach of high-throughput search of novel materials. LÄS MER