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Published in 2021 at "Journal of chemical theory and computation"
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)…
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Keywords:
solvation;
efficient implicit;
model;
robust efficient ... See more keywords