[HTML][HTML] Recent developments in molecular modeling tools and applications related to pharmaceutical and biomedical research

P Peluso, B Chankvetadze - Journal of Pharmaceutical and Biomedical …, 2024‏ - Elsevier
In modern pharmaceutical and biomedical research, molecular modeling represents a
useful tool to explore processes and their mechanistic bases at the molecular level …

[HTML][HTML] Molecular dynamics simulations of curved lipid membranes

AH Larsen - International Journal of Molecular Sciences, 2022‏ - mdpi.com
Eukaryotic cells contain membranes with various curvatures, from the near-plane plasma
membrane to the highly curved membranes of organelles, vesicles, and membrane …

Curved crease origami and topological singularities enable hyperextensibility of L. olor

E Flaum, M Prakash - Science, 2024‏ - science.org
Fundamental limits of cellular deformations, such as hyperextension of a living cell, remain
poorly understood. Here, we describe how the single-celled protist Lacrymaria olor, a 40 …

Intracellular ion concentrations and cation-dependent remodelling of bacterial MreB assemblies

D Szatmári, P Sárkány, B Kocsis, T Nagy, A Miseta… - Scientific reports, 2020‏ - nature.com
Here, we measured the concentrations of several ions in cultivated Gram-negative and
Gram-positive bacteria, and analyzed their effects on polymer formation by the actin …

Self-organization of mortal filaments and its role in bacterial division ring formation

C Vanhille-Campos, KD Whitley, P Radler, M Loose… - Nature Physics, 2024‏ - nature.com
Filaments in the cell commonly treadmill. Driven by energy consumption, they grow on one
end while shrinking on the other, causing filaments to appear motile even though individual …

Micropattern-controlled chirality of focal adhesions regulates the cytoskeletal arrangement and gene transfection of mesenchymal stem cells

Y Wang, Y Yang, X Wang, T Yoshitomi, N Kawazoe… - Biomaterials, 2021‏ - Elsevier
Cell chirality has been demonstrated to be important for controlling cell functions. However,
it is not clear how the chirality of the extracellular microenvironment regulates cell adhesion …

Filament organization of the bacterial actin MreB is dependent on the nucleotide state

V Pande, N Mitra, SR Bagde, R Srinivasan… - Journal of Cell …, 2022‏ - rupress.org
MreB, the bacterial ancestor of eukaryotic actin, is responsible for shape in most rod-shaped
bacteria. Despite belonging to the actin family, the relevance of nucleotide-driven …

Toward a mechanistic understanding of bacterial rod shape formation and regulation

EC Garner - Annual Review of Cell and Developmental Biology, 2021‏ - annualreviews.org
One of the most common bacterial shapes is a rod, yet we have a limited understanding of
how this simple shape is constructed. While only six proteins are required for rod shape, we …

On the role of nucleotides and lipids in the polymerization of the actin homolog MreB from a Gram-positive bacterium

W Mao, LD Renner, C Cornilleau, IL de la Sierra-Gallay… - Elife, 2023‏ - elifesciences.org
In vivo, bacterial actin MreB assembles into dynamic membrane-associated filamentous
structures that exhibit circumferential motion around the cell. Current knowledge of MreB …

Bending-torsional elasticity and energetics of the plus-end microtubule tip

M Igaev, H Grubmuller - Biophysical Journal, 2022‏ - cell.com
Microtubules (MTs), mesoscopic cellular filaments, grow primarily by the addition of GTP-
bound tubulin dimers at their dynamic flaring plus-end tips. MTs can perform mechanical …