Search for dissertations about: "QM MM"

Showing result 16 - 20 of 25 swedish dissertations containing the words QM MM.

  2. 16. Computational Studies of Nitrogenase

    Author : Lili Cao; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; nitrogenase; QM MM; quantum refinement; FeMo cluster; E4 state; N2 binding; V-nitrogenase; P-cluster; S2B dissociation; broken-symmetry state; homocitrate; DFT; protonation state; disorder; ComQumX-2QM;

    Abstract : AbstractNitrogenase is the only enzyme that can convert the inert nitrogen molecule to ammonia, so that it can be used for biomass production and in biosynthetic pathways. It contains a complicated acitve site, composed of eight metal ions, nine sulfur ions and one carbide ion (the FeMo cluster). READ MORE

  4. 17. Towards the understanding of molecular properties in condensed phases from computer simulations and quantum mechanical calculations : methodological investigation and applications to water and related systems

    Author : Yaoquan Tu; Florian Múller-Plathe; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physical Chemistry; fysikalisk kemi;

    Abstract : The present thesis summarizes some aspects in the studies of molecular properties by combining molecular dynamics computer simulations and quantum mechanical calculations. Applications to water and related system are overviewed. First, method of combined quantum mechanical and molecular mechanical (QM/MM) calculations is outlined. READ MORE

  5. 18. Free-energy studies of ligand-binding affinities

    Author : Vilhelm Ekberg; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; free energy perturbation; drug design; ligand-binding affinity; entropy; molecular mechanics; molecular dynamics;

    Abstract : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. READ MORE

  6. 19. Atomic decomposition of molecular properties

    Author : Ignat Harczuk; Hans Ågren; Olav Vahtras; Per-Olof Åstrand; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : In this thesis, new methodology of computing properties aimed for multipleapplications is developed. We use quantum mechanics to compute propertiesof molecules, and having these properties as a basis, we set up equations basedon a classical reasoning. READ MORE

  7. 20. Understanding structural features of biomolecular interactions : from classical simulations to ab initio calculations

    Author : Yossa Dwi Hartono; Karolinska Institutet; Karolinska Institutet; []
    Keywords : ;

    Abstract : The structures of biomolecules and their interactions dictate their functions. In this thesis, five papers are presented to illustrate how the dynamics of biomolecules can be investigated and derivation of desired thermodynamic quantities obtained by utilising a diverse range of computational techniques, from simulations utilising classical mechanical descriptions to calculations employing quantum mechanical descriptions. READ MORE