Sökning: "protein solvation"

Visar resultat 1 - 5 av 29 avhandlingar innehållade orden protein solvation.

1. 1. Solvation properties of proteins in membranes

   Författare :Anna CV Johansson; Erik Lindahl; Mounir Tarek; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; membrane protein; lipid bilayer; free energy; solvation; insertion; molecular dynamics simulations; protein mass fraction; Theoretical chemistry; Teoretisk kemi; Biochemistry; biokemi;

   Sammanfattning : Knowledge about the insertion and stabilization of membrane proteins is a key step towards understanding their function and enabling membrane protein design. Transmembrane helices are normally quite hydrophobic to insert efficiently, but there are many exceptions with unfavorable polar or titratable residues. LÄS MER

3. 2. Water and protein solutions studied by field-dependent magnetic relaxation

   Författare :Kristofer Modig; Biofysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; relaxation; protein solvation; protein dynamics; protein denaturation; oxytocin; magnetic relaxation dispersion; nuclear magnetic resonance; lipid-binding protein; hydration; beta-lactoglobulin; BPTI; shielding anisotropy; water; Molecular biophysics; Molekylär biofysik;

   Sammanfattning : In the work presented, nuclear magnetic resonance (NMR) relaxation is used to study wide range of systems. The thesis concerns solvent interactions studied with relaxation techniques that involve measurements at many fields, which allows the separation of individual relaxation mechanisms. LÄS MER

4. 3. Theoretical studies of protein-ligand binding

   Författare :Majda Misini Ignjatovic; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP;

   Sammanfattning : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. LÄS MER

5. 4. Structure and Dynamics of the Copper-binding Octapeptide Region in the Human Prion Protein

   Författare :Eva-Stina Riihimäki; Lars Kloo; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; prion protein; copper; molecular dynamics simulation; solvation model; metal ions; coordination; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

   Sammanfattning : The copper-binding ability of the prion protein may be closely connected to its function. Identifying the exact function of the prion protein can clarify the underlying mechanism in prion diseases. In this work, the copper-binding octapeptide region in the human prion protein has been studied. LÄS MER

7. 5. Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes

   Författare :Martin Almlöf; Johan Åqvist; Chris Oostenbrink; Uppsala universitet; []
   Nyckelord :Theoretical chemistry; computer simulations; molecular dynamics; linear interaction energy; binding free energy; linear response; protein-protein interactions; structure-based design; point mutations; hot spots; solvation free energy; Teoretisk kemi;

   Sammanfattning : The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented. LÄS MER