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Molecular simulation represents a complementary approach.
This modified PR reproduces experimental and molecular simulation results satisfactorily.
The binding mode of D719 was analyzed with molecular simulation.
Molecular simulation has broad application in the biological sciences.
The underlying dataset consists of experimental and molecular simulation data.
All the descriptors were calculated using Discovery Studio molecular simulation package (version 2.5) [38].
The possible mechanism for improving stability has also been proposed by molecular simulation [22, 23].
Note that concentration profiles calculated with molecular simulation are found to be significantly different.
The multi-purpose simulation code of the molecular simulation package was used for all simulations [28].
A lot of molecular simulation and visualization tools or packages have been developed [1 9].
The principal component analysis was performed using the MOE molecular simulation package.
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