Free energy calculations for the MD simulations of the four docking complexes.
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资源简介：
ΔG and ΔGbind values correspond to the longest stable plateau for each MD. (ΔG) free binding energy; (PBTOT) (ΔGbind) relative binding energy; (ELEC) electrostatic contribution in gas phase; (VDW) Van der Waals contribution in gas phase; (GAS) free energy in vacuum; (PBSOL) solvation energy; (TSTOT) (TΔS) entropic contribution; (mean) mean value; (SE) standard error of the mean; all energies expressed in kcal mol−1.
创建时间：
2015-12-02
