. 2020 Jan 23;11(9):2362–2368. doi: 10.1039/c9sc06017k

Conformational Gibbs energy of binding for protein–ligand complexes calculated using the MM(CGenFF) and NNP/MM methods. All energies are in kcal mol⁻¹.

PDB ID	ΔG_cons,CGenFF	ΔG_cons,NNP/MM	Charge
1XOZ	0.4 ± 0.0	0.5 ± 0.0	0
2W6N	4.7 ± 0.1	5.2 ± 0.1	0
3EYG	1.9 ± 0.1	1.0 ± 0.2	0
4HJO	13.0 ± 0.1	8.3 ± 0.1	0
4NCT	3.4 ± 0.1	2.3 ± 0.1	0
2HYY	8.1 ± 0.1	326.9 ± 0.1	1
3EIG	11.1 ± 0.0	37.7 ± 0.0	−2
3ETA	5.6 ± 0.1	15.2 ± 0.2	1

Conformational Gibbs energy of binding for protein–ligand complexes calculated using the MM(CGenFF) and NNP/MM methods. All energies are in kcal mol−1.