The characterization of equilibria and their transition is fundamental in dynamic systems. Experimentally, the characterization of transitions is complex due to time scales separation, the effect of thermal fluctuations, and inherent experimental imperfections. Liquid crystal devices are derived from the manipulation of the molecular reorientation and transition between them by employing external electrical and magnetic fields. Here, we investigate and determine the Fréedericksz transition using hue measurements of the transmitted light in thin nematic liquid crystal cells. Based on birefringent retardation experienced by transmitted light due to molecular reorientation, the color adjustment of the nematic liquid crystal cells under white light illumination is characterized. By monitoring the hue of the transmitted light, the bifurcation diagram is determined. As a function of the voltage frequency, the critical transition voltage is characterized. The critical voltage increases with the applied frequency.
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http://dx.doi.org/10.1063/1.5145075 | DOI Listing |
Narra J
December 2024
Eijkman Research Center for Molecular Biology, National Research and Innovation Agency (BRIN), Bogor, Indonesia.
Nephrotic syndrome, a multifaceted medical condition characterized by significant proteinuria, has recently prompted a reorientation of research efforts toward B-cell-mediated mechanisms. This shift underscores the pivotal role played by B-cells in its pathogenesis. The aim of this study was to explore potential therapeutic pathways, with specific attention given to compounds found in , including withanolides, such as physalins, which constitute one of the five distinct withanolide subgroups identified in .
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, India.
It is widely believed that the aggregation of amyloid β (Aβ) peptides into soluble oligomers is the root cause behind Alzheimer's disease. In this study, we have performed room-temperature molecular dynamics (MD) simulations of aggregated Aβ oligomers of different sizes (pentamer (O(5)), decamer (O(10)), and hexadecamer (O(16))) in binary aqueous solutions containing 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF]) ionic liquid (IL). Investigations have been carried out to obtain a microscopic understanding of the effects of the IL on the dynamic environment around the exterior surfaces and within the confined nanocores of the oligomers.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Chemistry, Indian Institute of Technology, Kanpur 208016, India.
Molecular dynamics simulations were employed to investigate the reorientation dynamics of water molecules under supercritical conditions. Our findings indicate that supercritical water consists of a fluctuating assembly of water clusters of varying sizes. The reorientational motions are characterized by large angular displacements and occur on fast time scales.
View Article and Find Full Text PDFChem Sci
December 2024
State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Xiamen University Xiamen 361005 China
The altered solvation structures and dynamical properties of water molecules at the metal/water interfaces will affect the elementary step of an electrochemical process. Simulating the interfacial structure and dynamics with a realistic representation will provide us with a solid foundation to make a connection with experimental studies. To surmount the accuracy-efficiency tradeoff and provide dynamical insights, we use state-of-the-art machine learning molecular dynamics (MLMD) to study the water exchange dynamics, which are fundamental to adsorption/desorption and electrochemical reaction steps.
View Article and Find Full Text PDFProteins
January 2025
Department of Biotechnology, Maulana Abul Kalam Azad University of Technology, Haringhata, India.
The structural plasticity of proteins at the molecular level is largely dictated by backbone torsion angles, which play a critical role in ligand recognition and binding. To establish the anion-induced cooperative arrangement of the main-chain (mc) torsion, herein, we analyzed a set of naturally occurring CαNN motifs as "static models" for their anion-binding competence through docking and molecular dynamics simulations and decoded its torsion angle influenced mc-driven anion recognition potential. By comparing a pool of 20 distinct sets of CαNN motif with identical sequences in their "anion bound/present, aP" and "anion free/absent, aA" versions, we could discern that there exists a positive correlation between the "difference of anion residence time (ΔR)" and "difference among the main-chain torsion angle" of the aP and aA population.
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