TY - JOUR A1 - Bänsch, Felix A1 - Steinbeck, Christoph A1 - Zielesny, Achim T1 - Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics T2 - Membranes N2 - Different charge treatment approaches are examined for cyclotide-induced plasma membrane disruption by lipid extraction studied with dissipative particle dynamics. A pure Coulomb approach with truncated forces tuned to avoid individual strong ion pairing still reveals hidden statistical pairing effects that may lead to artificial membrane stabilization or distortion of cyclotide activity depending on the cyclotide’s charge state. While qualitative behavior is not affected in an apparent manner, more sensitive quantitative evaluations can be systematically biased. The findings suggest a charge smearing of point charges by an adequate charge distribution. For large mesoscopic simulation boxes, approximations for the Ewald sum to account for mirror charges due to periodic boundary conditions are of negligible influence. Y1 - 2022 UR - https://whge.opus.hbz-nrw.de/frontdoor/index/index/docId/4113 VL - 12.2022 IS - 6 SP - 619 PB - MDPI CY - Basel ER -