Changes in the interaction energies and hydrogen bond numbers.
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https://figshare.com/articles/dataset/_Changes_in_the_interaction_energies_and_hydrogen_bond_numbers_/350700
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*Differences in the interaction energies between the mutants and wild-type decoy receptor (Emut-Ewild, kJ/mol) were calculated using Gromacs4 package with an Amber03 force field. Each energy value represents the average of 3-ns molecular dynamics trajectories.
†The number of hydrogen bonds was analyzed for each 3-ns molecular dynamics trajectory snapshot, and differences in their average values between the mutants and wild-type decoy receptor are shown as ΔHB.
Values in parenthesis were obtained by molecular dynamics simulations with the crystal structures of the single mutants (M41E, F63W, and V134L).
创建时间：
2012-02-17
