In this work, density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The DMC value of the binding energy is about 16% smaller in magnitude than the Perdew-Burke-Ernzerhof (PBE) result. The inclusion of exact exchange through the use of the Heyd-Scuseria-Ernzerhof functional brings the DFT value of the binding energy closer in line with the DMC result. It is also found that there are significant differences in the charge distributions determined using PBE and DMC approaches.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0085982 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Understanding Tankyrase Inhibitors and Their Role in the Management of Different Cancer.
Curr Cancer Drug Targets
January 2025
Department of Pharmaceutical Chemistry, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Ooty, Nilgiris, Tamil Nadu, India.
Cancer manifests as uncontrolled cell proliferation. Tankyrase, a poly(ADP-ribose) polymerase member, is vital in Wnt signal transmission, making it a promising cancer therapy target. The Wnt/β-catenin pathway regulates critical biological processes like genomic stability, gene expression, energy utilization, and apoptosis.
View Article and Find Full Text PDFFine-Tuning Genetic Circuits via Host Context and RBS Modulation.
ACS Synth Biol
January 2025
Faculty of Biosciences, Fisheries and Economics, UiT─The Arctic University of Norway, 9019 Tromsø, Norway.
The choice of organism to host a genetic circuit, the chassis, is often defaulted to model organisms due to their amenability. The chassis-design space has therefore remained underexplored as an engineering variable. In this work, we explored the design space of a genetic toggle switch through variations in nine ribosome binding site compositions and three host contexts, creating 27 circuit variants.
View Article and Find Full Text PDFEnd-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials.
J Chem Inf Model
January 2025
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo nám. 2, 166 10 Prague, Czech Republic.
The use of quantum mechanical potentials in protein-ligand affinity prediction is becoming increasingly feasible with growing computational power. To move forward, validation of such potentials on real-world challenges is necessary. To this end, we have collated an extensive set of over a thousand galectin inhibitors with known affinities and docked them into galectin-3.
View Article and Find Full Text PDFEvaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study.
BMC Chem
January 2025
Department of Biochemistry, Faculty of Pharmacy, Adıyaman University, Adıyaman, 02000, Türkiye.
This study investigates the phenolic compounds (PC), volatile compounds (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from the Turkish olive variety "Sarı Ulak", along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified within the EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, and VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) were assessed via spectrophotometry. The analysis revealed a complex composition of 40 volatile compounds, with estragole, 7-hydroxyheptene-1, and 3-methoxycinnamaldehyde as the primary components.
View Article and Find Full Text PDFA bipartite bacterial virulence factor targets the complement system and neutrophil activation.
EMBO J
January 2025
Philips Institute for Oral Health Research, School of Dentistry, Virginia Commonwealth University, Richmond, VA, USA.
The complement system and neutrophils constitute the two main pillars of the host innate immune defense against infection by bacterial pathogens. Here, we identify T-Mac, a novel virulence factor of the periodontal pathogen Treponema denticola that allows bacteria to evade both defense systems. We show that T-Mac is expressed as a pre-protein that is cleaved into two functional units.
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!