Abstract:
:We used blind predictions of the 47 hydration free energies in the SAMPL4 challenge to test multiple partial charge models in the context of explicit solvent free energy simulations with the general AMBER force field. One of the partial charge models, IPolQ-Mod, is a fast continuum solvent-based implementation of the IPolQ approach. The AM1-BCC, restrained electrostatic potential (RESP) and IpolQ-Mod approaches all perform reasonably well (R(2) > 0.8), while VCharge, though faster, gives less accurate results (R(2) of 0.5). The AM1-BCC results are more accurate than those of RESP for tertiary amines and nitrates, but the overall difference in accuracy between these methods is not statistically significant. Interestingly, the IPolQ-Mod method is found to yield partial charges in very close agreement with RESP. This observation suggests that the success of RESP may be attributed to its fortuitously approximating the arguably more rigorous IPolQ approach.
journal_name
J Comput Aided Mol Desjournal_title
Journal of computer-aided molecular designauthors
Muddana HS,Sapra NV,Fenley AT,Gilson MKdoi
10.1007/s10822-014-9714-6subject
Has Abstractpub_date
2014-03-01 00:00:00pages
277-87issue
3eissn
0920-654Xissn
1573-4951journal_volume
28pub_type
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