Results 131 to 140 of about 220,384 (307)

Temporal Trends and Short‐ and Long‐Term Mortality of People With Acute Myocardial Infarction and Rheumatoid Arthritis: A Nationwide Cohort Study

Arthritis Care &Research, EarlyView.
Objective We investigated whether a diagnosis of rheumatoid arthritis (RA) affects the quality of inpatient acute myocardial infarction (AMI) care and long‐term mortality post‐AMI. Methods We analyzed data from 784,091 adults, 6,047 with a diagnosis of RA, from England and Wales hospitalized with AMI between 2005 and 2019 from the Myocardial Ischaemia ...
Megan Butler, Nicholas Weight, Muhammad Rashid, Rodrigo Bagur, Purvi Parwani, Samantha Hider, Edward Roddy, Robert Butler, Mamas A. Mamas   +8 more
wiley   +1 more source

Elusive contribution of the experimental surface molecular electrostatic potential and promolecule approximation in the empirical estimate of the crystal density

, 2005
The aim of this study is to probe the crystal density (Dc) description in terms of pertinent molecular characteristics and properties. In this purpose, the electrostatic potential was derived from available experimental electron density multipole ...
Nouzha Bouhmaida, Nour Eddine Ghermani, Bouhmaida, N., N.E., Ghermani   +3 more
core   +1 more source

Solvent-dependent spectroscopic, molecular reactivity, FT-IR, FT-Raman, UV–Vis, NMR, frontier orbital analyses and electronic properties of (2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl) carbamoyl] sulfamate: A TD-DFT and molecular docking perspective

Results in Chemistry
The quantum chemical and molecular docking investigations of (2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl) carbamoyl] sulfamate (EDPCS) were performed using the functional theory B3LYP combined with 6-311G (d,p) method. The optimized bond lengths and
L. Sasikala, M. Prabhaharan
doaj   +1 more source

Zein‐Based Adhesives: Sustainable Extraction and Application in Bioadhesive Technologies

Advanced Engineering Materials, EarlyView.
Zein is extracted from corn gluten meal using a simple and scalable process with high yield (~90%). The resulting protein is applied in bioadhesives modified with Ca2+ and Fe3+ ions, exhibiting substrate‐dependent adhesion. The findings demonstrate competitive bonding performance and highlight the role of ionic interactions in tuning adhesion ...
Paula Bertolino Sanvezzo, Daniela Winsley Valereto Friozi, Vinícius de Oliveira, Marcia Cristina Branciforti   +3 more
wiley   +1 more source

Heteromerización de receptores de adenosina A2A, dopamina D2 y cannabinoides CB1. Implicaciones farmacológicas y funcionales. [PDF]

, 2007
[spa] La visión de los receptores acoplados a proteína G ha evolucionado en los últimos años. Clásicamente se consideraban unidades individuales capaces de producir una señal intracelular; actualmente, está aceptado que estas proteínas de membrana pueden
Carriba Domínguez, Paulina
core  

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

(A) Molecular electrostatic potential of catechin (B) Optimized structure of catechin.

(A) Molecular electrostatic potential of catechin (B) Optimized structure of catechin.
Md. Rabiul Islam (9108985), Saiful Nizam Tajuddin (14431273), Amit Dubey (4333834), Aisha Tufail (14431267), Mohd Fadhlizil Fasihi Mohd Aluwi (14431270), Wan Maznah Wan Ishak (18155520), Muhammad Hassan Nasir (14520619), A. K. M. Moyeenul Huq (14431261), Miah Roney (14141037)   +8 more
core   +1 more source

Molecular polarization potential as a molecular descriptor to predict biological activity of dioxins and dibenzofurans

, 2016
Molecular interaction potential (MIP) maps are a powerful tool to develop structure-activity relationships of a series of compounds. In the present study we have studied the effect of molecular polarization on the description of the toxicity of a series ...
Juan J. Perez, Pérez González, Juan Jesús, Lurdes Roset, Roset Calzada, María Lourdes   +3 more
core   +1 more source

In silico evaluation of a new compound incorporating 4(3H)-quinazolinone and sulfonamide as a potential inhibitor of a human carbonic anhydrase

BMC Chemistry
The present study investigates the potential of a new compound containing sulfonamide and 4(3H)-quinazolinone to inhibit the hCA-IIX enzyme using in silico methods. Density functional theory-based calculations of electronic properties have been addressed
Ahmed M. Alkaoud, Abbas I. Alakhras, Moez A. Ibrahim, S. K. Alghamdi, Rageh K. Hussein   +4 more
doaj   +1 more source

A Revival of Molecular Surface Electrostatic Potential Statistical Quantities: Ionic Solids and Liquids

Crystals
In this paper, we focus on surface electrostatic potentials and a variety of statistically derived quantities defined in terms of the surface potentials.
Jane S. Murray, Kevin E. Riley, Tore Brinck   +2 more
doaj   +1 more source