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Dalili Mansour, N., Zare, K., Ghasemi, G.. (1389). Investigation of Ethanol Effect on Albumin Active Site by Simulation Methods and Calculation of its Heat Capacity. , 7(3), 5-12.
N. Dalili Mansour; K. Zare; G. Ghasemi. "Investigation of Ethanol Effect on Albumin Active Site by Simulation Methods and Calculation of its Heat Capacity". , 7, 3, 1389, 5-12.
Dalili Mansour, N., Zare, K., Ghasemi, G.. (1389). 'Investigation of Ethanol Effect on Albumin Active Site by Simulation Methods and Calculation of its Heat Capacity', , 7(3), pp. 5-12.
Dalili Mansour, N., Zare, K., Ghasemi, G.. Investigation of Ethanol Effect on Albumin Active Site by Simulation Methods and Calculation of its Heat Capacity. , 1389; 7(3): 5-12.

Investigation of Ethanol Effect on Albumin Active Site by Simulation Methods and Calculation of its Heat Capacity

Journal of Physical & Theoretical Chemistry
مقاله 2، دوره 7، شماره 3، بهمن 2010، صفحه 5-12  XML اصل مقاله (162.97 K)
نوع مقاله: Research Paper
نویسندگان
N. Dalili Mansour* ؛ K. Zare* ؛ G. Ghasemi*
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چکیده
Serum Albumin is the most abundant protein in blood plasma. Its two major roles are maintaining osmotic
pressure and depositing and transporting compounds. In this paper Albumin-Ethanol/Water solutions
simulations are carried out by three techniques including Monte Carlo (MC), Molecular Dynamic (MD) and
Langevin Dynamic (LD) simulations in aqueous solutions. Investigation the energy changes with time and
temperature (between 273K to 303K) showed that MC technique is not suitable for macromolecule simulations.
Also by comparing optimized energy in Albumin-water system and Albumin-Ethanol systems, it is
distinguished that Albumin-Ethanol systems are more stable. So Ethanol can poison Albumin. Also the heat
capacity of these systems is evaluated and it is shown that if the molecular mass of solvent increases, the value
of heat capacity becomes more.
کلیدواژه‌ها
Albumin؛ Simulation؛ Heat capacity؛ Ethanol
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