[HTML][HTML] Force field development for lipid membrane simulations

AP Lyubartsev, AL Rabinovich - Biochimica et Biophysica Acta (BBA) …, 2016 - Elsevier
With the rapid development of computer power and wide availability of modelling software
computer simulations of realistic models of lipid membranes, including their interactions with …

Defect-Mediated Trafficking across Cell Membranes: Insights from in Silico Modeling

AA Gurtovenko, J Anwar, I Vattulainen - Chemical reviews, 2010 - ACS Publications
All living cells are surrounded by plasma membranes that separate the cell interior from the
extracellular environment and are responsible for the selective permeability of cells. 1 The …

The complex nature of calcium cation interactions with phospholipid bilayers

A Melcrová, S Pokorna, S Pullanchery, M Kohagen… - Scientific reports, 2016 - nature.com
Understanding interactions of calcium with lipid membranes at the molecular level is of great
importance in light of their involvement in calcium signaling, association of proteins with …

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

IS Joung, TE Cheatham III - The journal of physical chemistry B, 2008 - ACS Publications
Alkali (Li+, Na+, K+, Rb+, and Cs+) and halide (F−, Cl−, Br−, and I−) ions play an important
role in many biological phenomena, roles that range from stabilization of biomolecular …

Unraveling the thermal oxidation products and peroxidation mechanisms of different chemical structures of lipids: An example of molecules containing oleic acid

Z Zhou, YL Li, F Zhao, R **n, XH Huang… - Journal of Agricultural …, 2022 - ACS Publications
Lipid structures affect lipid oxidation, causing differences in types and contents of volatiles
and nonvolatiles in various foods. In this study, the oxidation differences of monoacylglycerol …

Evidence for long-term potentiation in phospholipid membranes

HL Scott, D Bolmatov, PT Podar, Z Liu… - Proceedings of the …, 2022 - pnas.org
Biological supramolecular assemblies, such as phospholipid bilayer membranes, have
been used to demonstrate signal processing via short-term synaptic plasticity (STP) in the …

Molecular dynamics simulations of lipid membrane electroporation

L Delemotte, M Tarek - The Journal of membrane biology, 2012 - Springer
The permeability of cell membranes can be transiently increased following the application of
external electric fields. Theoretical approaches such as molecular modeling provide a …

Interaction of ethanol with biological membranes: the formation of non-bilayer structures within the membrane interior and their significance

AA Gurtovenko, J Anwar - The journal of physical chemistry B, 2009 - ACS Publications
To gain a better understanding of how ethanol affects biological membranes, we have
performed a series of atomic-scale molecular dynamics simulations of phospholipid …

The contribution of lipid peroxidation to membrane permeability in electropermeabilization: A molecular dynamics study

L Rems, M Viano, MA Kasimova, D Miklavčič… - Bioelectrochemistry, 2019 - Elsevier
Electroporation or electropermeabilization is a technique that enables transient increase in
the cell membrane permeability by exposing cells to pulsed electric field. However, the …

Amphiphilic interactions of ionic liquids with lipid biomembranes: a molecular simulation study

B Yoo, JK Shah, Y Zhu, EJ Maginn - Soft Matter, 2014 - pubs.rsc.org
Current bottlenecks in the large-scale commercial use of many ionic liquids (ILs) include
their high costs, low biodegradability, and often unknown toxicities. As a proactive effort to …