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Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

Up to now decade, there was elevated analysis curiosity in finding out inner motions of versatile proteins in resolution utilizing Neutron Spin Echo (NSE) as NSE can concurrently probe the dynamics on the size and time scales corresponding to protein area motions. Nonetheless, the collective intermediate scattering operate (ISF) measured by NSE has the contributions from translational, rotational, and inner motions, that are slightly difficult to be separated.
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Broadly used NSE theories to interpret experimental knowledge often assume that the translational and rotational motions of a inflexible particle are decoupled and impartial to one another. To judge the accuracy of this approximation for monoclonal antibody (mAb) proteins in resolution, dissipative particle dynamic pc simulation is used right here to simulate a rigid-body mAb for as much as about 200 ns.
The full ISF along with the ISFs because of solely the translational and rotational motions in addition to their corresponding efficient diffusion coefficients is calculated. The aforementioned approximation introduces considerable errors to the calculated efficient diffusion coefficients and the ISFs.
For the efficient diffusion coefficient, the error launched by this approximation could be as massive as about 10% although the general settlement is taken into account affordable. Thus, we have to be cautious when deciphering the information with a small sign change. As well as, the accuracy of the calculated ISFs because of the finite pc simulation time can also be mentioned.
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