Blar i NTNU Open på forfatter "Vervust, Wouter"
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Path sampling with memory reduction and replica exchange to reach long permeation timescales
Vervust, Wouter; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan; Ghysels, An (Journal article, 2023)Assessing kinetics in biological processes with molecular dynamics simulations remains a computational and conceptual challenge, given the large time and length scales involved. For kinetic transport of biochemical compounds ...