Journal of chemical theory and computation
Membrane Pore Formation Unveiled by ∞RETIS Path Sampling: From Thinning to Flip-Flop.
Daniel Tianhou Zhang, Lukas Baldauf, Grzegorz Lazarski, Titus S van Erp, Wataru Shinoda
Published: 202610.1021/acs.jctc.5c01814
Abstract
Pore formation in lipid bilayers plays a vital role in membrane fusion, transport, and signaling. Yet, its detailed mechanism remains elusive due to the limitations of conventional simulation methods. To overcome this, we apply a newly developed path…
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