Search for dissertations about: "electrostatics"

Showing result 6 - 10 of 36 swedish dissertations containing the word electrostatics.

  2. 6. Protein Interactions: Electrostatics and Ligand Binding

    Author : Ingemar André; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular biophysics; Molekylär biofysik; secondary structure formation; protein GB1; pKa values; pH stability; NMR; electrostatic interactions; M proteins; calbindin D9k; calcium binding; cooperativity; calmodulin; calbindin D28k;

    Abstract : This thesis deals with Ca2+ binding to proteins, electrostatic interactions in and between proteins as well as inter- and intramolecular interactions. A computer program was developed to determine Ca2+ binding constants from experimental titration data of proteins. READ MORE

  4. 7. Anisotropic Protein Interactions in Salt Solutions and at Interfaces: Coarse Grained Modeling

    Author : Anil Kurut Sabanoglu; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Anisotropic interactions; protein electrostatics; phase association; surface adsorption; coarse grained models; Monte Carlo simulations;

    Abstract : Anisotropic protein interactions have a strong orientation dependence resulting from an uneven distribution of charged and hydrophobic residues on the protein surface. They play an important role in protein behaviors such as protein association, surface adsorption and phase separation. READ MORE

  5. 8. Electrostatic Interactions In and Between Biomolecules

    Author : Mikael Lund; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Fysikalisk kemi; Physical chemistry; Protein-protein interactions; Molecular modelling; Proton binding; Protein electrostatics; Monte Carlo simulation; Charge regulation; Teoretisk kemi; kvantkemi;

    Abstract : Electrostatic interactions in bio-molecular systems are important not only in the living cell but also in more technical applications. Using molecular simulation as well as approximate theories the properties of a number of aqueous protein solutions have been studied. READ MORE

  6. 9. Development of a water model with arbitrary rank multipolar polarization, repulsion and electrostatics

    Author : Jonatan Öström; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; teoretisk fysik; Theoretical Physics;

    Abstract : I report on the derivation, development and computer implementation of methods for computing the energies and forces between small rigid polarizable molecules, that are defined by the center-of-mass moments of their electronic and nuclear charge distributions and their linear response moments. The formalism is based on compact and efficient storage and manipulation of symmetric Cartesian tensors of arbitrary rank, and a general formula for the Cartesian gradients of one-dimensional interaction (kernel) potentials. READ MORE

  7. 10. 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