Cell membranes are flexible and often undergo large-scale morphological changes during processes like mitosis, protrusion and retraction, or vesicle fusion. Mathematical modeling of cell membranes depends on a representation of the free-form surface by discrete meshes. During morphological changes, these meshes must be adjusted under the minimization of the total free energy. Current methodology for meshing is limited in one of two ways: 1) Free energy-dependent methods have no restriction on the mesh geometry. The resulting irregular meshes cause artifacts in follow-up models of morphodynamics. 2) Geometry-dependent methods maintain mesh quality but violate the physics of free energy minimization. To fill this gap, we regulate mesh geometries via a free-energy-determined remeshing process: adding and removing mesh elements upon morphological changes based on barrier crossings in a double-barrier potential between neighboring vertices in the meshes. We test the method's robustness by reproducing the morphodynamics of red blood cells and vesicle fusions; and we demonstrate the method's adaptability by simulating the formation of filopodia, lamellipodia and invaginations. Finally, we use the method to study a mechanical decoupling effect of two connected membrane tethers that has been recently observed experimentally, but has not been mechanistically explained in the context of a complete membrane surface. We propose a biophysical model that strengthens the decoupling effect and broadens the original interpretation of the experiment. The method is developed in C/Matlab and distributed via https://github.com/DanuserLab/biophysicsModels.
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http://dx.doi.org/10.1371/journal.pcbi.1010766 | DOI Listing |
J Phys Chem B
January 2025
School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India.
Hydration free energy (HFE) of molecules is a fundamental property having importance throughout chemistry and biology. Calculation of the HFE can be challenging and expensive with classical molecular dynamics simulation-based approaches. Machine learning (ML) models are increasingly being used to predict HFE.
View Article and Find Full Text PDFAnal Chem
January 2025
Key Laboratory of Luminescence Analysis and Molecular Sensing (Southwest University), Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, PR China.
The near-infrared electrochemiluminescence (NIR-ECL) technique has received special attention in cell imaging and biomedical analysis due to its deep tissue penetration, low background interference, and high sensitivity. Although cyanine-based dyes are promising NIR-ECL luminophores, limited ECL efficiency and the need for exogenous coreactants have prevented their widespread application. In this work, poly[9,9-bis(3'-(-dimethylamino)propyl)-2,7-fluorene]--2,7-(9,9-dioctylfluorene)] (PFN) was innovatively developed to significantly invigorate the NIR-ECL performance of heptamethine cyanine dye IR 783 by the resonance energy transfer (RET) strategy.
View Article and Find Full Text PDFHumans excel at applying learned behavior to unlearned situations. A crucial component of this generalization behavior is our ability to compose/decompose a whole into reusable parts, an attribute known as compositionality. One of the fundamental questions in robotics concerns this characteristic: How can linguistic compositionality be developed concomitantly with sensorimotor skills through associative learning, particularly when individuals only learn partial linguistic compositions and their corresponding sensorimotor patterns? To address this question, we propose a brain-inspired neural network model that integrates vision, proprioception, and language into a framework of predictive coding and active inference on the basis of the free-energy principle.
View Article and Find Full Text PDFNano Lett
January 2025
Department of Chemistry and Pharmacy, Institute of Physical Chemistry, University of Freiburg, Albertstr. 21, 79104 Freiburg, Germany.
Mucins are the macromolecular key components of mucus. On wet epithelia of mammals, mucin solutions and gels act as powerful biolubricants and reduce friction and wear by generating a sacrificial layer and establishing hydration lubrication. Yet the structure-function relationship of mucin adhesion and lubrication remains elusive.
View Article and Find Full Text PDFNew Phytol
January 2025
Department of Plant Biotechnology and Bioinformatics, Ghent University, Ghent, 9052, Belgium.
Precise gene-editing methods are valuable tools to enhance genetic traits. Gene editing is commonly achieved via stable integration of a gene-editing cassette in the plant's genome. However, this technique is unfavorable for field applications, especially in vegetatively propagated plants, such as many commercial tree species, where the gene-editing cassette cannot be segregated away without breaking the genetic constitution of the elite variety.
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