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View article: Synthesis of Ethylphosphonate Curcumin Mimics: Substituents Allow Switching Between Cytotoxic and Cytoprotective Activities
Synthesis of Ethylphosphonate Curcumin Mimics: Substituents Allow Switching Between Cytotoxic and Cytoprotective Activities Open
Curcumin is recognized for its diverse biological activities, including the ability to induce apoptosis and ferroptosis. Therefore, it represents a promising candidate for the development of new compounds with neuroprotective and anticance…
View article: Challenges in the Accurate Modelling of Lipid Dynamics in Monolayers and Bilayers
Challenges in the Accurate Modelling of Lipid Dynamics in Monolayers and Bilayers Open
Recent advances in hydrodynamic theory have revealed the severe effect of periodic boundary conditions (PBCs) on the diffusive dynamics of lipid membranes in molecular dynamics simulations. Even when accounting for PBC effects, the correct…
View article: Can calmodulin bind to lipids of the cytosolic leaflet of plasma membranes?
Can calmodulin bind to lipids of the cytosolic leaflet of plasma membranes? Open
Calmodulin (CaM) is a ubiquitous calcium-sensitive messenger in eukaryotic cells. It was previously shown that CaM possesses an affinity for diverse lipid moieties, including those found on CaM-binding proteins. These facts, together with …
View article: Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field
Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field Open
prosECCo75 is an optimized force field effectively incorporating electronic polarization via charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular dynamics simulations for interactions in biologically releva…
View article: Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field
Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field Open
prosECCo75 is an optimized force field effectively incorporating electronic polarization via charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular dynamics (MD) simulations for interactions in biologically r…
View article: A comparison of lipid diffusive dynamics in monolayers and bilayers in the context of interleaflet coupling
A comparison of lipid diffusive dynamics in monolayers and bilayers in the context of interleaflet coupling Open
Cellular membranes are composed of lipids typically organized in a double-leaflet structure. Interactions between these two leaflets – often referred to as interleaflet coupling – play a crucial role in various cellular processes. Despite …
View article: Exposure to Aldehyde Cherry e-Liquid Flavoring and Its Vaping Byproduct Disrupt Pulmonary Surfactant Biophysical Function
Exposure to Aldehyde Cherry e-Liquid Flavoring and Its Vaping Byproduct Disrupt Pulmonary Surfactant Biophysical Function Open
Over the past decade, there has been a significant rise in the use of vaping devices, particularly among adolescents, raising concerns for effects on respiratory health. Pressingly, many recent vaping-related lung injuries are unexplained …
View article: Simulations of vaping flavourant BA and its acetal by-product BPGA with dynamic protein-containing pulmonary surfactant monolayers
Simulations of vaping flavourant BA and its acetal by-product BPGA with dynamic protein-containing pulmonary surfactant monolayers Open
Atomistic simulations of benzaldehyde (BA) and benzaldehyde propylene glycol acetal (BPGA) with dynamic (area per lipid decreases during the simulation) pulmonary surfactant monolayers containing surfactant protein SP-B, SP-C, or no protei…
View article: Simulations of vaping flavourant BA and its acetal by-product BPGA with dynamic protein-containing pulmonary surfactant monolayers
Simulations of vaping flavourant BA and its acetal by-product BPGA with dynamic protein-containing pulmonary surfactant monolayers Open
Atomistic simulations of benzaldehyde (BA) and benzaldehyde propylene glycol acetal (BPGA) with dynamic (area per lipid decreases during the simulation) pulmonary surfactant monolayers containing surfactant protein SP-B, SP-C, or no protei…
View article: Simulations of vaping flavourant BA and its acetal by-product BPGA with static protein-free pulmonary surfactant monolayers
Simulations of vaping flavourant BA and its acetal by-product BPGA with static protein-free pulmonary surfactant monolayers Open
Atomistic simulations of benzaldehyde (BA) and benzaldehyde propylene glycol acetal (BPGA) with static and protein-free pulmonary surfactant monolayers at various areas per lipid. The simulations are described in detail in the publication:…
View article: Simulations of vaping flavourant BA and its acetal by-product BPGA with static protein-free pulmonary surfactant monolayers
Simulations of vaping flavourant BA and its acetal by-product BPGA with static protein-free pulmonary surfactant monolayers Open
Atomistic simulations of benzaldehyde (BA) and benzaldehyde propylene glycol acetal (BPGA) with static and protein-free pulmonary surfactant monolayers at various areas per lipid. The simulations are described in detail in the publication:…
View article: Can calmodulin bind to lipids of the cytosolic leaflet of plasma membranes?
Can calmodulin bind to lipids of the cytosolic leaflet of plasma membranes? Open
Calmodulin (CaM) is a ubiquitous calcium-sensitive messenger in eukaryotic cells. It was previously shown that CaM possesses an affinity for diverse lipid moieties, including those found on CaM-binding proteins. These facts together with o…
View article: Exposure to aldehyde cherry e-liquid flavouring and its vape by-product disrupts pulmonary surfactant biophysical function
Exposure to aldehyde cherry e-liquid flavouring and its vape by-product disrupts pulmonary surfactant biophysical function Open
Over the last decade there has been a surge in vaping device usage, especially among adolescents, raising concerns for potentially related lung damage. Notoriously, there have been many e-cigarette or vaping-related lung injury (EVALI) cas…
View article: Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments
Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments Open
Ethylenediaminetetraacetic acid (EDTA) is frequently used in lipid experiments to remove redundant ions, such as Ca2+, from the sample solution. In this work, combining molecular dynamics (MD) simulations and Langmuir monolayer experiments…
View article: A Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments
A Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments Open
Ethylenediaminetetraacetic acid (EDTA) is frequently used in lipid experiments to remove redundant ions, such as Ca2+, from the sample solution. In this work, combining molecular dynamics (MD) simulations and Langmuir monolayer experiments…
View article: Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes Open
Light and heavy water are often used interchangeably in spectroscopic experiments with the tacit assumption that the structure of the investigated biomolecule does not depend too much on employing one or the other solvent. While this may o…
View article: Why do polyarginines adsorb at neutral phospholipid bilayers and polylysines do not? An insight from density functional theory calculations and molecular dynamics simulations
Why do polyarginines adsorb at neutral phospholipid bilayers and polylysines do not? An insight from density functional theory calculations and molecular dynamics simulations Open
Adsorption of cell-penetrating peptides (CPPs) at cellular membranes is the first and necessary step for their subsequent translocation across cellular membranes into the cytosol.
View article: The hidden hand of lipids in the amyloid cascade
The hidden hand of lipids in the amyloid cascade Open
Intrinsically disordered proteins (IDPs), such as amyloid polypeptide (IAPP), beta-amyloid (A\b{eta}), and α-synuclein are linked to the insurgence of type 2 diabetes, Alzheimer's, and Parkinson's diseases, respectively. Common molecular m…
View article: Ionic Strength and Solution Composition Dictate the Adsorption of Cell-Penetrating Peptides onto Phosphatidylcholine Membranes
Ionic Strength and Solution Composition Dictate the Adsorption of Cell-Penetrating Peptides onto Phosphatidylcholine Membranes Open
Adsorption of arginine-rich positively charged peptides onto neutral zwitterionic phosphocholine (PC) bilayers is a key step in the translocation of those potent cell-penetrating peptides into the cell interior. In the past, we have shown …
View article: The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions
The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions Open
We characterize a concentrated 7.3 m CaCl2 solution, combining neutron diffraction with chloride isotopic substitution (Cl-NDIS) in null water and molecular dynamics (MD) simulations. We elucidate the solution structure, thermodynamic prop…
View article: Accurate Simulations of Lipid Monolayers Require a Water Model with Correct Surface Tension
Accurate Simulations of Lipid Monolayers Require a Water Model with Correct Surface Tension Open
Lipid monolayers provide our lungs and eyes their functionality and serve as proxy systems in biomembrane research. Therefore, lipid monolayers have been studied intensively including using molecular dynamics simulations, which are able to…
View article: A unifying framework for amyloid-mediated membrane damage: The lipid-chaperon hypothesis
A unifying framework for amyloid-mediated membrane damage: The lipid-chaperon hypothesis Open
Over the past thirty years, researchers have highlighted the role played by a class of proteins or polypeptides that forms pathogenic amyloid aggregates in vivo, including i) the amyloid Abeta peptide, which is known to form senile plaques…
View article: Inputs and outputs for monolayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension"
Inputs and outputs for monolayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension" Open
Inputs and outputs file for simulations of POPC and DPPC Monolayers at 298K. For details see:
View article: Inputs and outputs for monolayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension"
Inputs and outputs for monolayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension" Open
Inputs and outputs file for simulations of POPC and DPPC Monolayers at 298K. For details see:
View article: Inputs and outputs for bilayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension"
Inputs and outputs for bilayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension" Open
Inputs and outputs file for simulations of POPC and DPPC Bilayers at various temperatures. For details see:
View article: Inputs and outputs for bilayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension"
Inputs and outputs for bilayers simulations in "Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension" Open
Inputs and outputs file for simulations of POPC and DPPC Bilayers at various temperatures. For details see:
View article: Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension
Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension Open
Lipid monolayers provide our lungs and eyes their functionality, and serve as proxy systems in biomembrane research. Therefore, lipid monolayers have been studied intensively also using molecular dynamics simulations, which are able to pro…
View article: Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension
Accurate Simulations of Lipid Monolayers Require a Water Model With Correct Surface Tension Open
Lipid monolayers provide our lungs and eyes their functionality, and serve as proxy systems in biomembrane research. Therefore, lipid monolayers have been studied intensively also using molecular dynamics simulations, which are able to pro…
View article: Sweet taste of heavy water
Sweet taste of heavy water Open
Hydrogen to deuterium isotopic substitution has only a minor effect on physical and chemical properties of water and, as such, is not supposed to influence its neutral taste. Here we conclusively demonstrate that humans are, nevertheless, …