Results 111 to 120 of about 9,913,960 (313)

Molecular structures and optical properties of Schiff bases derived from pyrrole alkyl ketones and 1-aminophethalazine: DFT calculations

Results in Chemistry
The density functional theory (DFT) method at the B3LYP/6-311++G (2d, 2p) level was used to compute the optimized structures of 1-aminophethalazine (I) derived Schiff bases of pyrrole alkyl ketones (II).
Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Jaber Jahanbin Sardroodi   +2 more
doaj   +1 more source

Unraveling the Molecular Mechanisms of Glioma Recurrence: A Study Integrating Single‐Cell and Spatial Transcriptomics

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Glioma recurrence severely impacts patient prognosis, with current treatments showing limited efficacy. Traditional methods struggle to analyze recurrence mechanisms due to challenges in assessing tumor heterogeneity, spatial dynamics, and gene networks.
Lei Qiu, Yinjiao Fei, Jiaxuan Ding, Kexin Shi, Jinyan Luo, Yuchen Zhu, Xingjian Sun, Gefei Jiang, Yuandong Cao, Weilin Xu, Shu Zhou   +10 more
wiley   +1 more source

Molecular Dynamics Simulation for All

Neuron, 2018
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery has expanded dramatically in recent years. These simulations capture the behavior of proteins and other biomolecules in full atomic detail and at very fine temporal
S. Hollingsworth, R. Dror
semanticscholar   +1 more source

Global and Regional Temporal Changes in Cross‐Country Inequalities of Site‐Specific Osteoarthritis Burden, 1990 to 2021

Arthritis Care &Research, EarlyView.
Objective This study examined the global and regional temporal changes in cross‐country inequalities of site‐specific osteoarthritis (OA) burden from 1990 to 2021. Methods Age‐standardized years lived with disability rates (ASYRs) for site‐specific OA across 204 countries and territories were obtained from the Global Burden of Diseases, Injuries, and ...
Haowei Chen, Lei Si, David J. Hunter, Lei Zhang, Zhe‐Sheng Chen, Xiaomeng Wang, Vicky Duong, Zhounan Zhou, Peihua Cao, Han Cen, Su'an Tang, Tianyu Chen, Houjun Xue, Zhaohua Zhu, Changhai Ding   +14 more
wiley   +1 more source

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Nature Communications
Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among
Nency P. Domingues, Miriam J. Pougin, Yutao Li, Elias Moubarak, Xin Jin, F. Pelin Uran, Andres Ortega-Guerrero, Christopher P. Ireland, Pascal Schouwink, Christian Schürmann, Jordi Espín, Emad Oveisi, Fatmah Mish Ebrahim, Wendy Lee Queen, Berend Smit   +14 more
doaj   +1 more source

Molecular insights into drug–deep eutectic solvent systems for flavone extraction using MD and COSMO-RS

Results in Engineering
The pharmaceutical industry's growing interest in antioxidant compounds leads to a growing demand for innovative and efficient separation techniques. Recently, deep eutectic solvents have been at the forefront of developing novel extraction methods.
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Mohammad Sadegh Avestan   +3 more
doaj   +1 more source

The temporal trends and short‐ and long‐term mortality of people with acute myocardial infarction and rheumatoid arthritis: a nationwide cohort study

Arthritis Care &Research, Accepted Article.
Aims 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 analysed data from 784,091 adults, 6,047 with a diagnosis of RA, from England and Wales hospitalised with AMI between 2005 and 2019 from the MINAP registry, linked ...
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

Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules

Scientific Reports
In this study, the conformational potential energy surfaces of Amylmetacresol, Benzocaine, Dopamine, Betazole, and Betahistine molecules were scanned and analyzed using the neural network architecture ANI-2 × and ANI-1ccx, the force field method OPLS ...
Mozafar Rezaee, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Free energy profile for unwrapping outer superhelical turn of CENP-A nucleosome

Biophysics and Physicobiology, 2019
Eukaryotic genome is packaged in a nucleus in the form of chromatin. The fundamental structural unit of the chromatin is the protein-DNA complex, nucleosome, where DNA of about 150 bp is wrapped around a histone core almost twice.
Hidetoshi Kono, Shun Sakuraba, Hisashi Ishida   +2 more
doaj   +1 more source

MYCOPHENOLATE MOFETIL TREATMENT REDUCES THE RISK OF TREATMENT ESCALATION DUE TO VASCULAR COMPLICATIONS IN LIMITED CUTANEOUS SYSTEMIC SCLEROSIS: EMULATION OF A TARGET TRIAL FROM ITALIAN RHEUMATOLOGY SOCIETY SPRING REGISTRY

Arthritis Care &Research, Accepted Article.
Objective Mycophenolate Mofetil (MMF) use in limited cutaneous systemic sclerosis (lcSSc) is relatively uncommon due to the lower fibrotic burden and the predominance of the vascular complications. In vitro observations and clinical data from transplanted patients suggest a protective effect of MMF on endothelial function.
Enrico De Lorenzis, Gerlando Natalello, Rossella De Angelis, Lucrezia Verardi, Dilia Giuggioli, Gianluigi Bajocchi, Lorenzo Dagna, Silvia Bellando‐Randone, Giovanni Zanframundo, Rosario Foti, Fabio Cacciapaglia, Giovanna Cuomo, Alarico Ariani, Edoardo Rosato, Gemma Lepri, Francesco Girelli, Valeria Riccieri, Elisabetta Zanatta, Ilaria Cavazzana, Francesca Ingegnoli, Maria De Santis, Giuseppe Murdaca, Giuseppina Abignano, Giorgio Pettiti, Alessandra Della Rossa, Maurizio Caminiti, Annamaria Iuliano, Giovanni Ciano, Lorenzo Beretta, Gianluca Bagnato, Ennio Lubrano, Maria Ilenia De Andres, Alessandro Giollo, Cosimo Bruni, Martina Orlandi, Marco Fornaro, Marta Saracco, Cecilia Agnes, Pier Giacomo Cerasuolo, Gabriella Alonzi, Edoardo Cipolletta, Federica Lumetti, Amelia Spinella, Luca Magnani, Corrado Campochiaro, Giacomo De Luca, Veronica Codullo, Elisa Visalli, Carlo Iandoli, Antonietta Gigante, Greta Pellegrino, Erika Pigatto, Maria‐Grazia Lazzaroni, Franco Franceschini, Elena Generali, Gianna Mennillo, Simone Barsotti, Giuseppa Pagano Mariano, Federica Furini, Licia Vultaggio, Simone Parisi, Clara Lisa Peroni, Gerolamo Bianchi, Enrico Fusaro, Gian Domenico Sebastiani, Marcello Govoni, Salvatore D'Angelo, Franco Cozzi, Fabrizio Conti, Serena Guiducci, Andrea Doria, Carlo Salvarani, Florenzo Iannone, Maria Antonietta D'Agostino, Clodoveo Ferri, Marco Matucci Cerinic, Silvia Laura Bosello, on behalf of SPRING collaborators   +77 more
wiley   +1 more source