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Unveiling Chirality in MoS2 Nanosheets: A Breakthrough in Phase Engineering for Enhanced Chiroptical Properties.
Angew Chem Int Ed Engl
January 2025
Trinity College Dublin, Department of Chemistry, Trinity College Dublin, Dublin, IRELAND.
The development of new synthetic strategies to introduce and control chirality in inorganic nanostructures has been highly stimulated by the broad spectrum of potential applications of these exiting nanomaterials. Molybdenum disulfide is among the most investigated transition metal dichalcogenides due to its promising properties for applications that spread from optoelectronic to spintronic. Herein, we report a new two-step approach for the production of chiroptically active semiconductor 2H MoS2 nanosheets with chiral morphology based on the manipulation of their crystallographic structure.
View Article and Find Full Text PDFπ-π stacking interactions in tryptophan-lumiflavin-tyrosine: a structural model for riboflavin insertion into riboflavin-binding protein.
J Mol Model
January 2025
Department of Natural Sciences, University of Michigan-Dearborn, Dearborn, MI, 48128, USA.
Context: Riboflavin (RF), also known as B2 vitamin, is the precursor to flavin mononucleotide (FMN) and flavin adenine dinucleotide (FAD), two co-enzymes involved in many electron transport processes. Interactions of the isoalloxazine ring, common to all three compounds, are of great interest due to their biological function in flavoproteins and relevance in the transport by the carrier protein leading to development of drug delivery strategies and non-invasive diagnostics techniques. Based on protein crystallographic data, a computational investigation of the interactions in the complexes between lumiflavin, a model compound, and aromatic amino acids, tyrosine and tryptophan, was pursued with the goal of characterizing noncovalent interactions.
View Article and Find Full Text PDFPrediction of ADN/ANF cocrystal and its theoretical properties.
J Mol Model
December 2024
State Key Laboratory of NBC Protection for Civilian, Beijing, 102205, China.
Context: Ammonium dinitramide (ADN) is highly hygroscopic, which poses significant challenges in its practical applications. Consequently, mitigating this hygroscopic nature has been a primary focus in the research and development of ADN. This study investigated the properties of the ADN/3-amino-4-nitrofurazan (ANF) cocrystal using density functional theory, molecular dynamics, and Monte Carlo methods.
View Article and Find Full Text PDFProtocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors.
J Phys Chem B
December 2024
EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, United Kingdom.
While relative binding free energy (RBFE) calculations using alchemical methods are routinely carried out for many pharmaceutically relevant protein targets, challenges remain. For example, open-source tools do not support the easy setup and simulation of metalloproteins, particularly when ligands directly coordinate to the metal site. Here, we evaluate the performance of RBFE methods for KPC-2, a serine-β-lactamase (SBL), and two nonbonded metal parameter setups for VIM-2, a metallo-β-lactamase (MBL) with two active site zinc ions.
View Article and Find Full Text PDFUnderstanding orientational disorder in crystalline assemblies of hard convex polyhedra.
J Chem Phys
November 2024
School of Chemical Sciences, Indian Association for the Cultivation of Science, Kolkata 700032, India.
Spontaneous self-assembly of hard convex polyhedra is known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of orientational phase with discrete rotational mobility has been reported in hard particle systems. In this paper, we present a new analysis method for characterizing the orientational phase of a crystal, which is based on algorithmic detection of unique orientations.
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