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Table 5 The lowest configuration energy of different neutral states

From: Molecular docking assisted exploration on solubilization of poorly soluble drug remdesivir in sulfobutyl ether-tycyclodextrin

Structure

Energy(a.u.)

ΔE(a.u.)

ΔE(kcal)

RDV

-2322.53

0

0

Zwitterion_A

-2322.5

0.030717

19.27532

Zwitterion_B

-2322.49

0.035028

21.98072

Zwitterion_C

-2322.46

0.070013

43.93398