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Visar resultat 1 - 5 av 33 avhandlingar som matchar ovanstående sökkriterier.

1. 1. Development and Application of a First Principle Molecular Model for Solvent Effects

   Författare :Anders Öhrn; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; magnetisk resonans; Fysikalisk kemi; Physical chemistry; gränsskikt; Ytkemi; Surface and boundary layery chemistry; spektroskopi; egenskaper elektriska; magnetiska och optiska ; supraledare; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; magnetic and optical properties; Kemi; Condensed matter:electronic structure; electrical; Solvent model; Solvochromatic shift; Chemistry; Solvent effects; Solvation; Intermolecular interactions; Quantum chemistry; Statistical mechanics;

   Sammanfattning : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. LÄS MER

3. 2. On the Thermodynamic Solvation of Biomolecules in Solution

   Författare :Stefan Hervö Hansen; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Solubility; Solvation; Aggregation; Statistical thermodynamics; Molecular dynamics; Monte Carlo simulations; Free energy calculations; Energy-representation theory of solvation; Proteins; Salt bridges; Caffeine;

   Sammanfattning : The topic solvation thermodynamics is an important aspect of chemistry, dealing with the effects introduced by solvents onto solutes. In particular, biological systems are highly heterogeneous in their choice of solvent typically characterized by either being in a polar or non-polar environment. LÄS MER

4. 3. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water

   Författare :Sami Amira; Kersti Hermansson; Imre Bako; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Car-Parrinello molecular dynamics simulations; ab initio calculations; ion; copper; aluminium; metal ion; water; aqueous solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

   Sammanfattning : The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). LÄS MER

5. 4. 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

7. 5. A first-principles approach to protein–ligand interaction

   Författare :Pär Söderhjelm; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; solvation; exchange repulsion; polarizable force fields; polarization; molecular mechanics; quantum chemistry; intermolecular interactions; protein–ligand interaction;

   Sammanfattning : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. LÄS MER