Single molecule simulation of diffusion and enzyme kinetics

This work presents a molecular-scale agent-based model for the simulation of enzymatic reactions at experimentally measured concentrations. The model incorporates stochasticity and spatial dependence, using diffusing and reacting particles with physical dimensions. We developed strategies to adjust and validate the enzymatic rates and diffusion coefficients to the information required by the computational agents, i.e., collision efficiency, interaction logic between agents, the time scale associated with interactions (e.g., kinetics), and agent velocity. Also, we tested the impact of molecular location (a source of biological noise) in the speed at which the reactions take place. Simulations were conducted for experimental data on the 2-hydroxymuconate tautomerase (EC 5.3.2.6, UniProt ID Q01468) and the Steroid Delta-isomerase (EC 5.3.3.1, UniProt ID P07445). Obtained results demonstrate that our approach is in accordance to existing experimental data and long-term biophysical and biochemical assumptions.

Mesoskopische Modellierung und Simulation logistischer Flusssysteme

Magdeburg, Univ., Fak. für Maschinenbau, Diss., 2011

Modellierung und Simulation polydisperser Wassernebel in der Brandbekämpfung unter Berücksichtigung stochastischer Parameter

Magdeburg, Univ., Fak. für Verfahrens- und Systemtechnik, Diss., 2011

Objective function based fuzzy clustering in air traffic management

Data analysis, fuzzy clustering, fuzzy rules, air traffic management

Numerische Simulation der thermisch bedingten Werkstück-Abweichungen beim Drehen mit unterschiedlichen Kühlschmiermethoden

Zerspanung, Drehen, Kühlschmierung, Werkstücktemperatur, thermisch bedingte Abweichungen, FE-Modellierung, Inversaufgaben

Simulation der Drahtabkühlung nach dem Warmwalzen im Bereich der Luftkühlstrecke

Stelmor, Simulation, Drahtabkühlung, Luftkühlstrecke, Modell, Temperaturfeld, Wärmeübergang, Modellierung, Wärmeübergangskoeffizient

Solare Klimakälteerzeugung : Technologie, Erprobung und Simulation

Solar cooling, absorption chiller, latent heat storage, TRNSYS, simulation, ammonia, water

Numerische Simulation von Strömung und Massentransport in (elektro-)chromatographischen Systemen

Electrochromatography, numerical simulation, electrokinetics, electroosmosis, parallel computing

Flame simulation in rotary kilns using computational fluid dynamics

Magdeburg, Univ., Fak. für Verfahrens- und Systemtechnik, Diss., 2011

Process simulation of lime calcination in mixed feed shaft kilns

Magdeburg, Univ., Fak. für Verfahrens- und Systemtechnik, Diss., 2012