Solvent Effect on Aquaporin4
الموضوعات : Journal of Physical & Theoretical Chemistry
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الکلمات المفتاحية: Aquaporin, Quantum monte carlo (QMC), Force field,
ملخص المقالة :
Aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. Aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.In this research, the AQP4 tetramer was modeled from its PDBstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300k, 302k, 304k, 306k, 308k and 310k) with OPLS and Amber force field in molecular mechanic(MM) method. The Total energy (Et), Potential energy (Ep) and Kinetic energy (Ek) in (Kcal/mol),were examined, with Amber and OPLS in force field in molecular mechanic (MM) method. In thisinvestigation HyperChem professional release 7.01 was used for the quantum chemical calculations.We have performed geometry optimization and Monte Carlo simulation by this software.
