Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Correction for 'Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface' by Davide G. Sangiovanni , , 2023, , 829-837, https://doi.org/10.1039/D2CP04091C.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d3cp90046k | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Atomistic Mechanism of Defect Self-Passivation in Metal Halide Perovskites.
Nano Lett
September 2025
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China.
Passivating detrimental defects is essential for improving perovskite solar cells (PSCs) performance. While hydrogen interstitials are often considered harmful, their role in defect passivation remains unclear. Using nonadiabatic molecular dynamics, we uncover a self-passivation mechanism between hydrogen (H) and bromine (Br) interstitials in all-inorganic CsPbBr perovskites.
View Article and Find Full Text PDFAtomistic simulation of voltage activation of a truncated BK channel.
Elife
September 2025
Department of Chemistry, University of Massachusetts, Amherst, United States.
Voltage-dependence gating of ion channels underlies numerous physiological and pathophysiological processes, and disruption of normal voltage gating is the cause of many channelopathies. Here, long timescale atomistic simulations were performed to directly probe voltage-induced gating transitions of the big potassium (BK) channels, where the voltage sensor domain (VSD) movement has been suggested to be distinct from that of canonical Kv channels but remains poorly understood. Using a Core-MT construct without the gating ring, multiple voltage activation transitions were observed at 750 mV, allowing detailed analysis of the activated state of BK VSD and key mechanistic features.
View Article and Find Full Text PDFState-Dependent Dynamic Communication Networks in a Pentameric Ligand-Gated Ion Channel.
J Phys Chem B
September 2025
School of Science, RMIT University, Melbourne 3000, Australia.
Pentameric ligand-gated ion channels control synaptic neurotransmission via an allosteric mechanism, whereby agonist binding induces global protein conformational changes that open an ion-conducting pore. For the proton-activated bacterial () ligand-gated ion channel (GLIC), high-resolution structures are available in multiple conformational states. We used a library of atomistic molecular dynamics (MD) simulations to study conformational changes and to perform dynamic network analysis to elucidate the communication pathways underlying the gating process.
View Article and Find Full Text PDFResolving In Situ Exposure Dynamics in a Chemically Amplified EUV Photoresist Using Table-Top EUV Photoemission Spectroscopy.
ACS Appl Mater Interfaces
September 2025
Imec, Kapeldreef 75, 3001 Leuven, Belgium.
Extreme ultraviolet (EUV) lithography has revolutionized the high-volume manufacturing of nanoscale components. The use of EUV light leads to ionization-driven chemistry in the imaging materials of lithography, the photoresists. The complex interplay of ionization, generation of primary/secondary electrons, and the subsequent chemical mechanisms that lead to image formation in photoresists has been notoriously difficult to study.
View Article and Find Full Text PDFCotranslational protein folding through non-native structural intermediates.
Sci Adv
September 2025
Department of Physical Biochemistry, Max Planck Institute for Multidisciplinary Sciences, Göttingen 37077, Germany.
Cotranslational protein folding follows a distinct pathway shaped by the vectorial emergence of the peptide and spatial constraints of the ribosome exit tunnel. Variations in translation rhythm can cause misfolding linked to disease; however, predicting cotranslational folding pathways remains challenging. Here, we computationally predict and experimentally validate a vectorial hierarchy of folding resolved at the atomistic level, where early intermediates are stabilized through non-native hydrophobic interactions before rearranging into the native-like fold.
View Article and Find Full Text PDF