Download full-text PDF |
Source |
|---|
Publication Analysis
Top Keywords
Similar Publications
A study of alpha-synuclein and poly(-isopropylacrylamide) complex formation through detailed atomistic simulations.
Soft Matter
January 2025
Computation-based Science and Technology Research Center, The Cyprus Institute, 2121 Nicosia, Cyprus.
This work presents an investigation of the influence of poly(-isopropylacrylamide) (PNIPAM) polymer on the structural dynamics of intrinsically disordered alpha-synuclein (α-syn) protein, exploring the formation and intricate features of the resulting α-syn/PNIPAM complexes. Using atomistic molecular dynamics (MD) simulations, our study analyzes the impact of initial configuration, polymer molecular weight, and protein mutations on the α-syn and the α-syn/PNIPAM complex. Atomistic simulations, of a few μs, of the protein/polymer complex reveal crucial insights into molecular interactions within the complex, emphasizing a delicate balance of forces governing its stability and structural evolution.
View Article and Find Full Text PDFIs the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials.
ACS Phys Chem Au
January 2025
Department of Chemistry, McGill University, Montréal, Québec H3A 0B8, Canada.
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In this review, we highlight some of the important gaps between computational simulations and experiments, discuss popular state-of-the-art computational techniques such as the Activation Relaxation Technique (ARTn) and Reverse Monte Carlo (RMC), and introduce more recent advances: machine learning interatomic potentials (MLIPs) and generative machine learning for simulations of amorphous matter (e.
View Article and Find Full Text PDFGait, balance, and physical performance as markers of early Alzheimer's disease and related dementia risk.
J Alzheimers Dis
January 2025
Comprehensive Center for Brain Health, Department of Neurology, Miller School of Medicine, University of Miami, Boca Raton, FL, USA.
Background: Declining physical functionality is an indicator of cognitive impairment, distinguishing normal cognition (NC) from dementia. Whether this extends to pre-dementia stages is unclear.
Objective: Assess physical performance patterns, evaluate relationships with imaging biomarkers, and identify specific measures distinguishing NC, subjective cognitive decline (SCD) and mild cognitive impairment (MCI).
Bi-S Bond Mediated Direct Z-Scheme BiOCl/Cu2SnS3 Heterostructure for Efficient Photocatalytic Hydrogen Generation.
ChemSusChem
January 2025
CSIR Central Glass & Ceramic Research Institute, EMDD, 196 Raja S C Mullick Road, 700032, Kolkata, INDIA.
The advancement of photocatalytic technology for solar-driven hydrogen (H2) production remains hindered by several challenges in developing efficient photocatalysts. A key issue is the rapid recombination of charge carriers, which significantly limits the light-harvesting ability of materials like BiOCl and Cu2SnS3 quantum dots (CTS QDs), despite the faster charge mobility and quantum confinement effect, respectively. Herein, a BiOCl/CTS (BCTS) heterostructure was synthesized by loading CTS QDs onto BiOCl 2D nanosheets (NSs), that demonstrated excellent photocatalytic activity under visible light irradiation.
View Article and Find Full Text PDFModification of Liposomal Properties by an Engineered Gemini Surfactant.
Langmuir
January 2025
Department of Physics, Virginia Tech, Blacksburg, Virginia 24061, United States.
Lipid membranes form the primary structure of cell membranes and serve as configurable interfaces across numerous applications including biosensing technologies, antifungal treatments, and therapeutic platforms. Therefore, the modification of lipid membranes by additives has important consequences in both biological processes and practical applications. In this study, we investigated a nicotinic-acid-based gemini surfactant (NAGS) as a chemically tunable molecular additive for modulating the structure and phase behavior of liposomal membranes.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!