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Gewählte Doctoral Thesis:

Balder Yin-Wing Lai (2014): From model systems to biomolecular complexes Exploring entropy and protein stability.
Doctoral Thesis - Institut für Molekulare Modellierung und Simulation (MMS), BOKU-Universität für Bodenkultur, pp 154. UB BOKU obvsg

Data Source: ZID Abstracts
Abstract:
The description of molecular interactions between molecules or within a single molecule is common in fields associated with biology, chemistry and physics e.g. computational chemistry, structural biology, molecular biology, material sciences, drug development and design, and medicinal chemistry. These interactions can be mostly attributed to changes in molecular structure, electrostatic interactions and Van der Waals interactions, which are reflected in thermodynamic properties of the molecules. The enthalpy, entropy and free energy change depend on how the molecules interact. In this work, molecular interactions were studied in more detail by splitting up the changes in enthalpy and entropy into smaller contributing components that directly or indirectly reflect changes in molecular structure, electrostatic interactions and Van der Waals interactions, and the effect of the environment on these changes. The sums of a selection of smaller contributing components that are relevant to a specific set of molecular interactions are referred to as ‘reduced terms’.

Betreuer: Oostenbrink Chris
1. Berater: Wendland Martin
2. Berater: Obinger Christian

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