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Journal of Chemical Theory and Computation|December 18, 2023
Shocker─A Molecular Dynamics Protocol and Tool for Accelerating and Analyzing the Effects of Osmotic ShocksMarco P A van Tilburg, Siewert J Marrink, Melanie König, et al.Methods in Molecular Biology (Clifton, N.J.)|October 30, 2020
Protocol for Simulations of PEGylated Proteins with Martini 3Fabian Grünewald, Peter C Kroon, Paulo C T Souza, et al.Biophysical Chemistry|July 15, 2019
Binding of quinazolinones to c-KIT G-quadruplex; an interplay between hydrogen bonding and π-π stackingKiana Gholamjani Moghaddam, Alex H de Vries, Siewert J Marrink, et al.The Journal of Physical Chemistry. B|August 16, 2021
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer SimulationsSebastian Thallmair, Matti Javanainen, Balázs Fábián, et al.Journal of Chemical Theory and Computation|January 10, 2026
Efficient Protein-Ligand Binding Free Energy Estimation with Coarse-Grained Funnel MetadynamicsAndrea Grazzi, Chelsea M Brown, Maurizio Sironi, et al.Current Opinion in Structural Biology|May 4, 2025
All-atom virus simulations to tackle airborne diseaseAbigail C Dommer, Nicholas A Wauer, Siewert J Marrink, et al.Proceedings of the National Academy of Sciences of the United States of America|November 3, 2010
Release of content through mechano-sensitive gates in pressurized liposomesMartti Louhivuori, H Jelger Risselada, Erik van der Giessen, et al.Journal of the American Chemical Society|February 1, 2013
Evidence for cardiolipin binding sites on the membrane-exposed surface of the cytochrome bc1Clement Arnarez, Jean-Pierre Mazat, Juan Elezgaray, et al.The Journal of Physical Chemistry Letters|November 21, 2019
An Allosteric Pathway in Copper, Zinc Superoxide Dismutase Unravels the Molecular Mechanism of the G93A Amyotrophic Lateral Sclerosis-Linked MutationPaulo C T Souza, Sebastian Thallmair, Siewert J Marrink, et al.Nature Communications|November 11, 2016
Coupled binding mechanism of three sodium ions and aspartate in the glutamate transporter homologue GltTkAlbert Guskov, Sonja Jensen, Ignacio Faustino, et al.Pageof 2,409