Blar i Faculty of Mathematics and Natural Sciences på emneord "Molecular dynamics simulations"
Viser treff 1-3 av 3
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Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks
(Journal article; Peer reviewed, 2022)Molecular simulations of biological membranes and proxies thereof are entering a new era characterized by several key aspects. Progress starts with the realization that the outcome of the simulations can only be as good ... -
Structure of POPC Lipid Bilayers in OPLS3e Force Field
(Journal article; Peer reviewed, 2022)It is crucial for molecular dynamics simulations of biomembranes that the force field parameters give a realistic model of the membrane behavior. In this study, we examined the OPLS3e force field for the carbon−hydrogen ... -
Two homologous neutrophil serine proteases bind to POPC vesicles with different affinities: When aromatic amino acids matter
(Peer reviewed; Journal article, 2014-12)Neutrophil serine proteases Proteinase 3 (PR3) and human neutrophil elastase (HNE) are homologous antibiotic serine proteases of the polymorphonuclear neutrophils. Despite sharing a 56% sequence identity they have been ...