Sökning: "hydration entropy"
Visar resultat 1 - 5 av 10 avhandlingar innehållade orden hydration entropy.
1. Molecular recognition and dynamics in proteins studied by NMR
Sammanfattning : Knowledge of dynamics in protein is very important in the description of protein function and molecular recognition. The thesis investigates protein dynamics on time-scales from milli- to sub-nanosecond, with focus on the latter, using NMR spin relaxation experiments on two proteins, the 138-residue carbohydrate recognition domain of galectin-3 (Gal3C) and the 56-residue B1 domain of bacterial protein G (PGB1). LÄS MER
2. Challenges in Computational Biochemistry: Solvation and Ligand Binding
Sammanfattning : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. LÄS MER
3. Computational Analysis of Aqueous Drug Solubility – Influence of the Solid State
Sammanfattning : Aqueous solubility is a key parameter influencing the bioavailability of drugs and drug candidates. In this thesis computational models for the prediction of aqueous drug solubility were explored. LÄS MER
4. On Catalytic Mechanisms for Rational Enzyme Design Strategies
Sammanfattning : Enzymes enable life by promoting chemical reactions that govern the metabolism of all living organisms. As green catalysts, they have been extensively used in industry. However, to reach their full potential, engineering is often required, which can benefit from a detailed understanding of the underlying reaction mechanism. LÄS MER
5. Computer simulation of topological and spatial structure in water and aqueous solutions
Sammanfattning : The present thesis concerns molecular-dynamics and expanded-ensemble simulation of topological and spatial structure in water and aqueous solutions.First, methods for analysis of molecular pair configurations using angularly resolved density distributions were considered. LÄS MER