Decomposition of the mutational energies (kcal/mol) of ImI mutants.
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https://figshare.com/articles/dataset/_Decomposition_of_the_mutational_energies_kcal_mol_of_ImI_mutants_/465402
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aDecomposition of the mutational energy (ΔΔG) into van der Waals (vdw), entropic (ent), electrostatic (ele) and non-polar desolvation (SA) components. Two energy functions were used: molecular mechanics generalized Born (GB) surface area (MM-GB/SA) and molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA). The temperature was set at 298K. The standard deviations of the mutational energies and energy components were computed using 15 frames.
bΔΔG(GB) is the mutational free energy computed using MM-GB/SA.
cΔΔG(PB) is the mutational free energy computed using MM-PB/SA.
创建时间：
2011-03-03
