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Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics

  • 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.

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Author:Felix Bänsch, Christoph Steinbeck, Achim Zielesny
DOI:https://doi.org/https://doi.org/10.3390/membranes12060619
Parent Title (English):Membranes
Publisher:MDPI
Place of publication:Basel
Document Type:Article
Language:English
Date of Publication (online):2022/06/14
Date of first Publication:2022/06/14
Publishing Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Release Date:2022/12/01
Volume:12.2022
Issue:6
Pagenumber:11
First Page:619
Departments / faculties:Institute / Institut für biologische und chemische Informatik
Licence (German):License LogoEs gilt das Urheberrechtsgesetz

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