Two decades of Martini: Better beads, broader scope

SJ Marrink, L Monticelli, MN Melo… - Wiley …, 2023 - Wiley Online Library
The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

Extracellular vesicle lipids in cancer immunoevasion

S Chen, D Iannotta, ML O'Mara, JP Goncalves… - Trends in Cancer, 2023 - cell.com
Recent studies have revealed that cancer cell-derived extracellular vesicles (EVs) modulate
immunological responses. Lipids have diverse biological functions, and are known to …

LiPyphilic: A Python toolkit for the analysis of lipid membrane simulations

P Smith, CD Lorenz - Journal of chemical theory and computation, 2021 - ACS Publications
Molecular dynamics simulations are now widely used to study emergent phenomena in lipid
membranes with complex compositions. Here, we present LiPyphilic—a fast, fully tested …

Lipid-mediated antimicrobial resistance: a phantom menace or a new hope?

HI MacDermott-Opeskin, V Gupta, ML O'Mara - Biophysical Reviews, 2022 - Springer
The proposition of a post-antimicrobial era is all the more realistic with the continued rise of
antimicrobial resistance. The development of new antimicrobials is failing to counter the ever …

Examining the Biophysical Properties of the Inner Membrane of Gram-Negative ESKAPE Pathogens

G Gazerani, LR Piercey, S Reema… - Journal of Chemical …, 2024 - ACS Publications
The World Health Organization has identified multidrug-resistant bacteria as a serious
global health threat. Gram-negative bacteria are particularly prone to antibiotic resistance …

[HTML][HTML] Dynamics of the Acinetobacter baumannii inner membrane under exogenous polyunsaturated fatty acid stress

HI MacDermott-Opeskin, A Panizza… - … et Biophysica Acta (BBA …, 2022 - Elsevier
Exogenous polyunsaturated fatty acids (PUFAs) are readily incorporated into the synthesis
pathways of A. baumannii membrane phospholipids, where they contribute to reduced …

Deep learning structural insights into heterotrimeric alternatively spliced P2X7 receptors

SKF De Salis, JZ Chen, KK Skarratt, SJ Fuller… - Purinergic Signalling, 2024 - Springer
Abstract P2X7 receptors (P2X7Rs) are membrane-bound ATP-gated ion channels that are
composed of three subunits. Different subunit structures may be expressed due to …

Site of cholesterol oxidation impacts its localization and domain formation in the neuronal plasma membrane

KA Wilson, L Wang, ML O'Mara - ACS Chemical Neuroscience, 2021 - ACS Publications
Cholesterol is integral to the structure of mammalian cell membranes. Oxidation of
cholesterol alters how it behaves in the membrane and influences the membrane …

Physics-based inverse design of cholesterol attracting transmembrane helices reveals a paradoxical role of hydrophobic length

J Methorst, N Verwei, C Hoffmann, P Chodnicki… - bioRxiv, 2021 - biorxiv.org
The occurrence of linear cholesterol-recognition motifs in alpha-helical transmembrane
domains has long been debated. Here, we demonstrate the ability of a genetic algorithm …

The Impact of Antimicrobial Peptides on the Acinetobacter baumannii Inner Membrane Is Modulated by Lipid Polyunsaturation

HI MacDermott-Opeskin, KA Wilson… - ACS Infectious …, 2023 - ACS Publications
The Gram-negative pathogen Acinetobacter baumannii is a primary contributor to
nosocomial multi-drug-resistant (MDR) infections. To combat the rise of MDR infections …