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Parallelization and improvements of the generalized born model with a simple sWitching function for modern graphics processors
2016
Journal of Computational Chemistry
Two fundamental challenges of simulating biologically relevant systems are the rapid calculation of the energy of solvation, and the trajectory length of a given simulation. The Generalized Born model with a Simple sWitching function (GBSW) addresses these issues by using an efficient approximation of Poisson-Boltzmann (PB) theory to calculate each solute atom's free energy of solvation, the gradient of this potential, and the subsequent forces of solvation without the need for explicit solvent
doi:10.1002/jcc.24280
pmid:26786647
pmcid:PMC4801733
fatcat:ngj3p632kbgzzbynoxnvgrddvm