Dataset for Simulation-guided engineering of split GFPs with efficient β-strand photodissociation
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资源简介：
Files associated with performed simulations, including starting structures, parameters, simulation input files, and short videos of simulation trajectories. Simulation files include: Initial coordinates of the GFP chromophore for geometry optimization and RESP calculations in GAUSSIAN Parameter and starting files for QM/MM calculations around the conical intersection in TeraChem Parameter, coordinate and input files for regular MD and simulated annealing simulations in AMBER Parameter, coordinate and input files for umbrella sampling simulations of isomerization in AMBER Additionally, short videos are included of simulations of the <em>cis</em> and <em>trans</em> conformations.
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Zenodo创建时间：
2023-02-24
