Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with 𝛼v𝛽3 Integrin

Table 2

The induced dipole moment of the ligands (Figure 2) bound in the protein (water). Numbers in parenthesis indicate the induced dipole moment of the ligand in the protein relative to the induced dipole moment of this molecule in water. The induced dipole moment is calculated as a difference between the permanent dipole moment of the ligand in the protein (water) and the permanent dipole moment of this molecule in the gas phase, for the optimal geometry of this molecule in the protein (water) and the gas phase, respectively.

Ligands	Induced dipole moment (debye)
	Protein		Water
	Mg^2+	Ca^2+
cis-Resveratrol	1.4 (0.1)	2.6 (1.3)	1.3
trans-Resveratrol	3.4 (1.2)	4.4 (2.3)	2.1
cis-Stilbene	1.8 (1.0)	1.8 (1.0)	0.8
trans-Stilbene	2.3 (1.3)	1.5 (0.5)	1.0
Estradiol	6.2 (3.8)	1.1 (−1.3)	2.4
GC-1	5.2 (2.3)	3.6 (0.6)	2.9
T3	3.1 (0.2)	5.5 (2.6)	2.9
T4	5.2 (3.8)	1.3 (−0.2)	1.4
T4ac	2.5 (2.5)	1.5 (1.4)	0.1