## Abstract Free energy calculations are fundamental to obtaining accurate theoretical estimates of many important biological phenomena including hydration energies, protein‐ligand binding affinities and energetics of conformational changes. Unlike traditional free energy perturbation and thermodyn
Simul 5 – Free dynamic simulator of electrophoresis
✍ Scribed by Vlastimil Hruška; Michal Jaroš; Bohuslav Gaš
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 290 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0173-0835
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✦ Synopsis
Abstract
We introduce the mathematical model of electromigration of electrolytes in free solution together with free software Simul, version 5, designed for simulation of electrophoresis. The mathematical model is based on principles of mass conservation, acid–base equilibria, and electroneutrality. It accounts for any number of multivalent electrolytes or ampholytes and yields a complete picture about dynamics of electromigration and diffusion in the separation channel. Additionally, the model accounts for the influence of ionic strength on ionic mobilities and electrolyte activities. The typical use of Simul is: inspection of system peaks (zones), stacking and preconcentrating analytes, resonance phenomena, and optimization of separation conditions, in either CZE, ITP, or IEF.
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