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- W4366248448 abstract "The key to efficiently promoting protein transitions in conformational sampling is to regenerate the initial velocities reasonably. The present study assessed how the conformational resampling promotes protein transitions depending on four initial velocity regeneration protocols: regeneration based on the Maxwell–Boltzmann distribution, orthogonalized regeneration, regeneration at a high temperature, and their mixture. In conclusion, protein transitions can be efficiently promoted using orthogonalized velocities after their regeneration at a high temperature. Conformational resampling via regeneration of initial velocities in restarting molecular dynamics promotes protein transitions. The key to promoting transitions is to reasonably regenerate the initial velocities. The present study assessed how the conformational resampling promoted transitions depending on four regeneration protocols. In conclusion, protein transitions can be efficiently promoted using orthogonalized velocities after their regeneration at a high temperature." @default.
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- W4366248448 date "2023-05-05" @default.
- W4366248448 modified "2023-10-17" @default.
- W4366248448 title "A Variety of Initial Velocities in Restarting Molecular Dynamics Simulations Promotes Protein Transitions" @default.
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- W4366248448 doi "https://doi.org/10.1246/cl.230104" @default.
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