Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance

G Enkavi, M Javanainen, W Kulig, T Róg… - Chemical …, 2019 - ACS Publications
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design

T Róg, M Girych, A Bunker - Pharmaceuticals, 2021 - mdpi.com
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Understanding the synergistic effect of physicochemical properties of nanoparticles and their cellular entry pathways

J Lin, L Miao, G Zhong, CH Lin, R Dargazangy… - Communications …, 2020 - nature.com
Gaining precise control over the cellular entry pathway of nanomaterials is key in achieving
cytosolic delivery, accessing subcellular environments, and regulating toxicity. However, this …

Interaction between nanoparticles, membranes and proteins: a surface plasmon resonance study

EF De Macedo, NS Santos, LS Nascimento… - International Journal of …, 2022 - mdpi.com
Regardless of the promising use of nanoparticles (NPs) in biomedical applications, several
toxic effects have increased the concerns about the safety of these nanomaterials. Although …

Spontaneous and Ion-Specific Formation of Inverted Bilayers at Air/Aqueous Interface

S Nayak, RR Kumal, A Uysal - Langmuir, 2022 - ACS Publications
Developing better separation technologies for rare earth metals, an important aspect of a
sustainable materials economy, is challenging due to their chemical similarities. Identifying …

Computational insights into the binding of monolayer-capped gold nanoparticles onto Amyloid-β fibrils

F Tavanti, A Pedone, MC Menziani… - ACS Chemical …, 2020 - ACS Publications
Amyloids-β (Aβ) fibrils are involved in several neurodegenerative diseases. In this study,
atomistic molecular dynamics simulations have been used to investigate how monolayer …

Polymersomes as protocellular constructs

AF Mason, P Thordarson - Journal of Polymer Science Part A …, 2017 - Wiley Online Library
Despite the rapidly growing amount of knowledge on the structure and function of cells, they
remain a distant bottom‐up synthetic target due to their overwhelming complexity. A path to …

Microscopic view of lipids and their diverse biological functions

PC Wen, P Mahinthichaichan, N Trebesch… - Current opinion in …, 2018 - Elsevier
Biological membranes and their diverse lipid constituents play key roles in a broad spectrum
of cellular and physiological processes. Characterization of membrane-associated …

Distinct roles of graphene and graphene oxide nanosheets in regulating phospholipid flip-flop

X Zhu, C Huang, N Li, X Ma, Z Li, J Fan - Journal of Colloid and Interface …, 2023 - Elsevier
Abstract Two-dimensional (2D) nanomaterials, such as graphene nanosheets (GNs) and
graphene oxide nanosheets (GOs), could adhere onto or insert into a biological membrane …

Membrane perturbation and lipid flip-flop mediated by graphene nanosheet

X Zhu, N Li, C Huang, Z Li, J Fan - The Journal of Physical …, 2020 - ACS Publications
Graphene nanosheets (GNs) may spontaneously insert into cell membranes and perturb the
dynamic organization of the surrounding lipid bilayer. Understanding the interaction …