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 …

Alchemical Free Energy Calculations on Membrane-Associated Proteins

M Papadourakis, H Sinenka, P Matricon… - Journal of Chemical …, 2023 - ACS Publications
Membrane proteins have diverse functions within cells and are well-established drug
targets. The advances in membrane protein structural biology have revealed drug and lipid …

Insights into lipid-protein interactions from computer simulations

DP Tieleman, BI Sejdiu, EA Cino, P Smith… - Biophysical …, 2021 - Springer
Lipid-protein interactions play an important direct role in the function of many membrane
proteins. We argue they are key players in membrane structure, modulate membrane …

[HTML][HTML] Novel insights into the modulation of the voltage-gated potassium channel KV1. 3 activation gating by membrane ceramides

BC Szabo, M Szabo, P Nagy, Z Varga, G Panyi… - Journal of Lipid …, 2024 - Elsevier
Membrane lipids extensively modulate the activation gating of voltage-gated potassium
channels (KV), however, much less is known about the mechanisms of ceramide and …

PIP2-dependent coupling of voltage sensor and pore domains in Kv7.2 channel

S Pant, J Zhang, EC Kim, K Lam, HJ Chung… - Communications …, 2021 - nature.com
Abstract Phosphatidylinositol-4, 5-bisphosphate (PIP2) is a signaling lipid which regulates
voltage-gated Kv7/KCNQ potassium channels. Altered PIP2 sensitivity of neuronal Kv7. 2 …

Multiple hERG channel blocking pathways: implications for macromolecules

BJ Zünkler - Trends in Pharmacological Sciences, 2024 - cell.com
Numerous non-cardiovascular drugs have a potential to induce life-threatening torsades de
pointes (TdP) ventricular cardiac arrhythmias by blocking human ether-à-go-go-related gene …

[HTML][HTML] Modeling membranes in situ

CM Brown, SJ Marrink - Current Opinion in Structural Biology, 2024 - Elsevier
Molecular dynamics simulations of cellular membranes have come a long way—from simple
model lipid bilayers to multicomponent systems capturing the crowded and complex nature …

Links between ceramides and cardiac function

LK Park, VG Barry, J Hong, J Heebink… - Current opinion in …, 2022 - journals.lww.com
High cardiac levels of total ceramides are noted in heart failure. In the plasma, C16: 0/C24: 0
ceramides may be a valuable biomarker of preclinical left ventricular dysfunction …

Analyzing lipid distributions and curvature in molecular dynamics simulations of complex membranes.

EA Cino, DP Ramirez-Echemendia, S Hu… - Methods in …, 2024 - europepmc.org
We describe methods to analyze lipid distributions and curvature in membranes with
complex lipid mixtures and embedded membrane proteins. We discuss issues involved in …

Targeting Lipid—Ion Channel Interactions in Cardiovascular Disease

EC Hudgins, AM Bonar, T Nguyen… - Frontiers in …, 2022 - frontiersin.org
General lipid-lowering strategies exhibit clinical benefit, however, adverse effects and low
adherence of relevant pharmacotherapies warrants the investigation into distinct avenues …