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. 2019 Jan 6;24(1):188. doi: 10.3390/molecules24010188

Table 1.

Total binding free energy results. Tabulated summary of energy term contributions and the resultant total binding free energy.

Protein		Energy Terms				ΔG_binding (kJ·mol⁻¹)
Protein		ΔE_vdW	ΔE_elec	ΔG_polar	ΔG_nonpolar	ΔG_binding (kJ·mol⁻¹)
Hsp72-SANC00132 complex	Run1	−182.161 ± 0.275	−75.159 ± 0.289	167.323 ± 0.497	−15.361 ± 0.018	−105.338 ± 0.378
Hsp72-SANC00132 complex	Run2	−201.464 ± 0.348	−101.914 ± 0.243	194.286 ± 0.231	−17.317 ± 0.015	−126.402 ± 0.328
Hsp72 endo-complex	Run1	−189.941 ± 0.311	−67.232 ± 0.257	195.474 ± 0.263	−16.650 ± 0.017	−78.365 ± 0.321
Hsp72 endo-complex	Run2	−201.786 ± 0.365	−131.232 ± 0.260	241.696 ± 0.303	−16.901 ± 0.016	−108.205 ± 0.330
Hsc70-SANC00132 complex	Run1	−155.398 ± 0.331	−64.820 ± 1.132	161.916 ± 1.473	−15.631 ± 0.028	−73.973 ± 0.547
Hsc70-SANC00132 complex	Run2	−137.056 ± 0.277	−77.472 ± 0.305	155.394 ± 0.390	−15.298 ± 0.017	−74.006 ± 0.542
Hsc70 endo-complex	Run1	−196.548 ± 0.271	−49.657 ± 0.290	143.562 ± 0.318	−17.164 ± 0.017	−119.818 ± 0.282
Hsc70 endo-complex	Run2	−189.970 ± 0.248	−43.352 ± 0.204	140.112 ± 0.252	−16.014 ± 0.016	−109.226 ± 0.255