المؤلفون: Zhou Yu, Enrique R. Batista, Ping Yang, Danny Perez

مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, thermodynamic integration method, sluggish ion dynamics, robust scheme based, proposed method proves, potent coulombic interactions, molecular dynamics simulations, gaussian process regression, expose limitations stemming, earth elements immersed, complex systems characterized, applications spanning chemistry, solvation free energy, energy storage, trivalent rare, statistical inefficiency, present study, powerful tools, ionic liquids, improved estimation, g <, formidable endeavor, critical parameter, associated uncertainty

Relation: https://figshare.com/articles/journal_contribution/Acceleration_of_Solvation_Free_Energy_Calculation_via_Thermodynamic_Integration_Coupled_with_Gaussian_Process_Regression_and_Improved_Gelman_Rubin_Convergence_Diagnostics/25393281

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01381.s001