2024
DOI: 10.1039/d3cp04174c
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Development and test of highly accurate endpoint free energy methods. 3: partition coefficient prediction using a Poisson–Boltzmann method combined with a solvent accessible surface area model for SAMPL challenges

Taoyu Niu,
Xibing He,
Fengyang Han
et al.

Abstract: Apply a Poisson–Boltzmann surface area method for transfer free energy calculations.

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