Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases
2016
We calibrate coarse-grained interaction potentials suitable for screening large data sets in top-down fashion. Three new algorithms are introduced: (i) automated decomposition of molecules into coarse-grained units (fragmentation); (ii) Coarse-Grained Reference Interaction Site Model—Hypernetted Chain (CG RISM-HNC) as an intermediate proxy for
dissipative particle dynamics(DPD); and (iii) a simple top-down coarse-grained interaction potential/model based on
activity coefficienttheories from engineering (using
COSMO-RS). We find that the fragment distribution follows Zipf and Heaps scaling laws. The accuracy in Gibbs energy of mixing calculations is a few tenths of a
kilocalorie per mole. As a final proof of principle, we use full coarse-grained sampling through DPD
thermodynamics integrationto calculate log POW for 4627 compounds with an average error of 0.84 log unit. The computational speeds per calculation are a few seconds for CG RISM-HNC and a few minutes for DPD
thermodynamic integration.
Keywords:
-
Correction
-
Source
-
Cite
-
Save
94
References
20
Citations
NaN
KQI