MM/GBSA energies.
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下载链接：
https://figshare.com/articles/dataset/_MM_GBSA_energies_/669346
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资源简介：
All values are reported in kcal/mol. ΔEelec, electrostatic molecular mechanical energy; ΔEvdw, van der Walls molecular mechanical energy; ΔEMM = ΔEelec+ΔEvdw, total molecular mechanical energy; ΔGnp, non-polar contribution to the solvation energy; ΔGp, polar contribution to the solvation energy; ΔGsolv = ΔGnp+ΔGp, total solvation energy; ΔGtotal, total energy (without entropy contribution); –ΤΔS, -T (temperature)*ΔS(sum of rotational, translational and vibrational entropies); ΔGbinding total binding energy of the system.
创建时间：
2013-03-29
