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March 12, 2024Journal of Chemical Theory and ComputationOpen Access

Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman–Rubin Convergence Diagnostics

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Authors

YZYu ZhouEBEnrique R. BatistaPYPing Yang

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Zhou et al. (2024) studied this question.

synapsesocial.com/papers/68e745afb6db6435876bec83https://doi.org/10.1021/acs.jctc.3c01381
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