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Numerical integration of the rate euqations of the MerB reaction mechanism

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DataCite Commons2020-09-04 更新2024-07-25 收录
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https://figshare.com/articles/dataset/Numerical_integration_of_the_rate_euqations_of_the_MerB_reaction_mechanism/1433993/1
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资源简介:
Source code, Windows executable, and outputs. Syntax is: HgMerB_kinetics [number of steps with timestep tightening] [initial_timestep][pH] [type of molecule] [how many seconds of kinetic information you want] [HgMerB concentration] [concentration of the Hg-removing molecules tested] [barriers in kcal.mol-1 for the 38 reaction steps] [name of output file] Type of molecule is : 1 for MerA, 2 for dithiothreitol, 3 for GSH or other monothiols "Timestep tightening" means "reduce timestep to avoid sign changes of the the rate of change of concentration of intermediates". This may be needed if consecutive rection steps have extremely small activation energies.
提供机构:
figshare
创建时间:
2016-01-19
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