Table 2.

Geldanamycin solvent simulation free energies (kcal/mol)

substituent	10 ns NVT	10 ns NPT	10 ns BP-REX
a	0.000 ± 0.13	0.00 ± 0.18	0.00 ± 0.08
b	−4.45 ± 0.30	−4.32 ± 0.31	−4.25 ± 0.06
c	−3.25 ± 0.19	−4.12 ± 0.13	−3.60 ± 0.09
d	−33.48 ± 0.18	−33.95 ± 0.17	−33.84 ± 0.10
e	−24.07 ± 0.22	−24.12 ± 0.19	−23.93 ± 0.11
f	−59.14 ± 0.18	−58.91 ± 0.11	−58.99 ± 0.24