{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T14:02:21Z","timestamp":1790085741782,"version":"4.0.1"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"18","license":[{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100008476","name":"University of California, Irvine","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100008476","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Position-dependent diffusivities are central parameters in reduced stochastic descriptions of molecular transport in heterogeneous environments, but their reliable estimation from molecular dynamics simulations remains challenging. We present a residence-time approach (RTA) that extracts local diffusivities from first-exit statistics measured in biased simulations after compensation of the mean free-energy gradient. We apply the method to oxygen diffusion across a hexadecane\/water slab, water permeation across a POPC lipid bilayer, and transport of water and volatile organic compounds through a model skin-barrier membrane. In the slab system, RTA diffusivities agree with independently determined bulk reference values. In the membrane systems, propagator predictions based on RTA-derived diffusivities reproduce unbiased molecular dynamics propagators over substantial lag-time ranges, while also revealing that, in some cases, no single lag-time-independent diffusivity profile captures the dynamics across all time scales. These results support residence-time statistics as a practical route for determining effective position-dependent diffusivities from biased molecular simulations.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c00645","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T03:45:13Z","timestamp":1788320713000},"page":"9235-9246","source":"Crossref","is-referenced-by-count":0,"title":["A Residence-Time\nApproach for Determining Position-Dependent\nDiffusivities from Biased Molecular Simulations"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3781-8503","authenticated-orcid":true,"given":"Rinto","family":"Thomas","sequence":"first","affiliation":[{"name":"Philipps-Universita\u0308t Marburg , , ,","place":["Marburg, Germany, 35032"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7924-0693","authenticated-orcid":true,"given":"Praveen Ranganath","family":"Prabhakar","sequence":"additional","affiliation":[{"name":"University of California , , , Irvine, ,","place":["Irvine, California, United States, 92697"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0111-4141","authenticated-orcid":true,"given":"Michael","family":"von Domaros","sequence":"additional","affiliation":[{"name":"Philipps-Universita\u0308t Marburg , , ,","place":["Marburg, Germany, 35032"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,28]]},"reference":[{"key":"2026092209063816300_cit1","doi-asserted-by":"publisher","first-page":"549","DOI":"10.1002\/andp.19053220806","article-title":"U\u0308ber\ndie von der molekularkinetischen Theorie der Wa\u0308rme geforderte\nBewegung von in ruhenden Flu\u0308ssigkeiten suspendierten Teilchen","volume":"322","author":"Einstein","year":"1905","journal-title":"Ann. 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