[CHEM_O_02] Computational Validation of β-Hairpin Transformation of De Novo Protein Using T-REM Simulation.pdf

[CHEM_O_02] Computational Validation of β-Hairpin Transformation of De Novo Protein Using T-REM Simulation.pdf

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Temperature Replica Exchange Molecular dynamics (T-REM) is one of the advancements in molecular dynamics for efficient conformational sampling. T-REM, which performs temperature changes by exchanging each replica, can not only make the better results than general MD simulation, but also provide assumptions prior to real experiments. We performed both general MD and T-REM simulations of the monomeric α-helix protein structure. With the assistance of several replica exchanges from the Parallel-tempering T-REM simulations, we were able to demonstrate the β-hairpin transformation of an artificially made protein, previously shown by the real experiment, in contrast to general MD simulations.
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Temperature Replica Exchange Molecular dynamics (T-REM) is one of the advancements in molecular dynamics for efficient conformational sampling. T-REM, which performs temperature changes by exchanging each replica, can not only make the better results than general MD simulation, but also provide assumptions prior to real experiments. We performed both general MD and T-REM simulations of the monomeric α-helix protein structure. With the assistance of several replica exchanges from the Parallel-tempering T-REM simulations, we were able to demonstrate the β-hairpin transformation of an artificially made protein, previously shown by the real experiment, in contrast to general MD simulations.
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