Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods.
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DOI: 10.1021/acs.jctc.1c00471
Abstract: We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force fields. A computationally efficient yet accurate solvation model based on the analytical linearized Poisson-Boltzmann (ALPB)… read more here.
Keywords: solvation; efficient implicit; model; robust efficient ... See more keywords