Browsing NTNU Open by Author "Ghysels, An"
Now showing items 1-3 of 3
-
Exact non-Markovian permeability from rare event simulations
Ghysels, An; Roet, Sander; Davoudi, Samaneh; van Erp, Titus Sebastiaan (Peer reviewed; Journal article, 2021)Permeation of compounds through membranes is important in biological and engineering processes, e.g., drug delivery through lipid bilayers, anesthetics, or chemical reactor design. Simulations at the atomic scale can provide ... -
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 ... -
Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling
Riccardi, Enrico; Krämer, Andreas; van Erp, Titus Sebastiaan; Ghysels, An (Journal article, 2021)Several simulations strategies have emerged to predict the permeability of solutes across membranes, which is important for many biological or industrial processes such as drug design. The widespread inhomogeneous ...