Otero-Lema, MartínLois-Cuns, RaúlBoado Fernández, Miguel ÁngelMontes-Campos, HadriánMéndez-Morales, TrinidadVarela Cabo, Luis Miguel2025-09-162025-09-162025-03-24Otero-Lema M, Lois-Cuns R, Boado MA, Montes-Campos H, Méndez-Morales T, Varela LM. KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator. J Chem Inf Model. 2025 Apr 14;65(7):3477-3487. doi: 10.1021/acs.jcim.4c02219. Epub 2025 Mar 19. PMID: 40105208; PMCID: PMC12124720.1549-9596https://hdl.handle.net/10347/42828An algorithm for the calculation of transport properties from molecular dynamics simulations, kute, is introduced. The method estimates the integrals from the Green-Kubo theorem, taking into account the uncertainties of the correlation functions in order to eliminate arbitrary cutoffs or external parameters whose values could alter the result. In this contribution, the performance of kute is tested against other popular methods for the case of a protic ionic liquid for a variety of transport properties. It is found that kute achieves the same degree of accuracy as the equivalent formulation of the Einstein relations while performing better than other methods to calculate transport properties using Green-Kubo methods.engThis article is licensed under CC-BY 4.0Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/journal article10.1021/acs.jcim.4c02219open access