Towards accurate solvation free energies of large biological systems
Document typeConference report
PublisherBarcelona Supercomputing Center
Rights accessOpen Access
Continuum solvation models like PCM or COSMO are the standard tool to calculate solvation free energies in a quantum level, but have been typically limited to small biological molecules due to its large computational cost. Recently, a new implementation of COSMO based on a domain decomposition strategy (ddCOSMO)  has been presented, which speeds up calculations by several orders of magnitude, thus paving the way for its application to very large systems. Here, we report the parameterization of ddCOSMO to the prediction of hydration free energies based on the MST solvation model developed in Barcelona, . The parameterization is based on the PM6 semi-empirical Hamiltonian, on a set of over 200 experimental hydration free energies. The new model opens the way to the accurate prediction of hydration free energies of very large biomolecules, thus going beyond the usual classical MM-PBSA or MM-GBSA approaches.
CitationRomero, S. [et al.]. Towards accurate solvation free energies of large biological systems. A: 3rd BSC International Doctoral Symposium. "Book of abstracts". Barcelona: Barcelona Supercomputing Center, 2015, p. 151-152.