Entropy configuration of amino acid solvent system with Voronoi cell distribution
| Autor: | Chang-Feng Lan, 藍長風 |
|---|---|
| Rok vydání: | 2016 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 104 To understand the physical behavior of solvent system in microscopic structure, such as amino acids in aqueous solution, the Voronoi tessellation method was employed to analyze space distribution of solvent surrounding the solute. The Voronoi polyhedra can be constructed through Delaunay simplexes. In our analysis, each non-hydrogen atom is treated as an independent element and a space-dependent factor is introduced for every element. In an equilibrium homogenous system, each Voronoi polyhedron is not identical but should have same average factor which is treated as the standard by definition. Compared with the standard factor of the homogenous system, i.e., pure water system, the factor on the solute surface should give out the information of interaction between the solvent and the solute. Therefore, this space-dependent factor must include the locally abnormal distribution with statistical significance. We then constructed the statistical entropy based on this factor to interpret thermodynamic behavior of amino acids, peptides and even proteins. Through analyzing the solvation differences between 20 standard amino acids, we quantify contribution of the different side-chain toward solvation of the solute surfaces in terms of statistical entropy. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
| Externí odkaz: |
|