Investigation of Monte Carlo, Molecular Dynamic and Langevin dynamic simulation methods for Albumin- Methanol system and Albumin-Water system

الموضوعات : Journal of Physical & Theoretical Chemistry

M. Monajjemi ¹ , N. Dalili Mansour ² , A. Kazemi Babaheydari ³ , M. Khaleghian ⁴

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تاريخ الإرسال : 20 السبت , رجب, 1436 تاريخ التأكيد : 20 السبت , رجب, 1436 تاريخ الإصدار : 06 الجمعة , جمادى الأولى, 1430

الکلمات المفتاحية: :Albumin, Monte Carlo, Molecular Dynamics, Langevin Dynamics, Simulation,

ملخص المقالة :

Serum Albumin is the most aboundant protein in blood plasma. Its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. In this paper,Albumin-methanol solution simulation is carried out by three techniques including MonteCarlo (MC), Molecular Dynamic (MD) and Langevin Dynamic (LD) simulations. Byinvestigating energy changes by time and temperature (between 273 to 313K), it is found thatMC method is not suitable for macromolecule simulations. Also by comparing optimizedenergy in Albumin-water system and Albumin-methanol system,it is distinguished thatbecause of existing more hydrogen bondings Albumin-water system is more stable thanAlbumin-methanol.