Energetics of Ion Permeation Process through Mechanosensitive Channels of Large Conductance by Adaptive Biasing Force Method
کد مقاله : 1098-PHYSCHEM20
نویسندگان:
1وحید فدائی نائینی *، 2مجید بنی اسدی، 3معصومه فروتن
1دانشکده مهندسی مکانیک، پردیس دانشکده های فنی، دانشگاه تهران
2هیات علمی
3استاد دانشگاه تهران
چکیده مقاله:
In this study, the permeation process of oppositely charged ions through mechanosensitive channels of large conductance is investigated using the steered molecular dynamics (SMD) simulation along with adaptive biasing force technique. Since some of the mentioned amino acids exist in the interior pore of the other membrane proteins, studying the mechanism of interaction of these basic components with different substrates and their role in the gating process of the utmost importance. The barriers of energy and their location required for the ion to permeate through the different sidechains of the channel are studied by the potential of mean force. Furthermore, it was demonstrated that the selective function of Val21 sidechain on oppositely charged ions arises from the completely different electrostatic interaction of the sidechain with the ions.
کلیدواژه ها:
Ion Permeation; Membrane Protein; Adaptive Biasing Force; Molecular Dynamics Simulation
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