Insight into the Self-Insertion of a Protein Inside the Boron Nitride Nanotube
Maryam Zarghami Dehaghani, Babak Bagheri, Abbasali Nasiriasayesh, Amin Hamed Mashhadzadeh, Payam Zarrintaj, Navid Rabiee, Mojtaba Bagherzadeh, Sajjad Habibzadeh, Otman Abida, Mohammad Reza Saeb, Ho Won Jang, Mohammadreza Shokouhimehr
Abstract
at 15 ns of the simulation time. The potential mean force (PMF) profile of the encapsulated protein with increasing trend, which was obtained via the pulling process unraveled that the encapsulation of the protein into the BNNT cavity proceeded spontaneously and the self-inserted protein had reasonable stability. Moreover, due to the strong hydrogen interactions between the nitrogen atoms of BNNT and hydrogen atoms of SmtA, there was no evidence of an energy barrier in the vicinity of the BNNT entrance, which resulted in the rapid adsorption of this protein into the BNNT.