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Simulation files and trajectories for: Dynamical buffering of reconfiguration dynamics in intrinsically disordered proteins

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Zenodo2025-11-26 更新2026-05-26 收录
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All-atom explicit solvent simulations of linkers with and without dyes, including simulation inputs, solvent-removed trajectories, Bayesian weights, and inputs used to create FRET chromophores. linkers_without_dyes.tgz All-atom simulations of linkers with dyes, and input files. linkers_with_dyes.tgz All-atom simulations of linkers without dyes, and input files. md.mdp Gromacs simulation parameters for running all-atom simulations amber99sbws_amberdye_star.ff.tgz Force fields in gromacs format for running all-atom simulations. dye_ff.tgz Files relating to parameterization of dyes (NOT final dye parameters usable for simulation) residuetypes.dat Gromacs residuetypes.dat required to consider the dyes as 'protein' baesian_weights.tgz Weights from Bayesian reweighting to match experiment linker_diff.tgz 1D diffusion analysis of end-end distances.

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2025-11-26
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