Results 41 to 50 of about 6,315,441 (313)

Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites

Nature Communications
The intricate hydrogen-bonded network of water gives rise to various structures with anomalous properties at different thermodynamic conditions. Nanoconfinement can further modify the water structure and properties, and induce specific water motifs ...
Aran Lamaire, Jelle Wieme, Sander Vandenhaute, Ruben Goeminne, Sven M. J. Rogge, Veronique Van Speybroeck   +5 more
doaj   +1 more source

Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?

Pharmaceuticals, 2022
The function of the allosteric sodium ion in stabilizing the inactive form of GPCRs has been extensively described in the past decades. Its presence has been reported to be essential for the binding of antagonist molecules in the orthosteric site of ...
Davide Bassani, Matteo Pavan, Mattia Sturlese, Stefano Moro   +3 more
doaj   +1 more source

Three dimensional molecular modeling of the α1a-adrenoceptor. Direct 3D-QSAR modeling of selective antagonists

, 1993
three dimensional molecular modeling of the α1a-adrenoceptor.
M. C. Menziani, F. Fanelli, COCCHI, Marina, FANELLI, Francesca, M. Cocchi, MENZIANI, Maria Cristina, DE BENEDETTI, Pier Giuseppe, P. G. De Benedetti   +7 more
core   +1 more source

Comparative Evaluation of Hemodiafiltration, Hemoperfusion, and Standard Hemodialysis on Efficacy, Inflammatory Control, Dialysis Adequacy, and Safety in End‐Stage Renal Disease: A Prospective Observational Study

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Chronic micro‐inflammation in patients with end‐stage renal disease (ESRD) is a significant driver of cardiovascular complications and diminished quality of life. While standard hemodialysis (SHD) effectively manages small‐molecule clearance, its ability to remove medium‐to‐large uremic toxins—the primary catalysts of systemic ...
Hongwei Zuo, Weisi Dai, Jie Mao, Mei Ye, Xingshan Lu, Xiaocui Zhang   +5 more
wiley   +1 more source

In vitro and in vivo stability of a highly efficient long-acting cocaine hydrolase

Scientific Reports
It is recognized as a promising therapeutic strategy for cocaine use disorder to develop an efficient enzyme which can rapidly convert cocaine to physiologically inactive metabolites.
Linyue Shang, Huimei Wei, Jing Deng, Madeline J. Stewart, Johnathan E. LeSaint, Annet Kyomuhangi, Shawn Park, Elise C. Maul, Chang-Guo Zhan, Fang Zheng   +9 more
doaj   +1 more source

Oxazolidine-2-thiones: A molecular modeling study

, 2004
Two oxazolidine-2-thiones, thio-analogs of linezolid, were synthesized and their antibacterial properties evaluated. Unlike oxazolidinones, the thio-analogs did not inhibit the growth of Gram positive bacteria. A molecular modeling study has been carried
Neha Gandhi, Braj B. Lohray, Brijesh K. Srivastava, Gandhi, Neha, Lohray, Vidya B., Vidya B. Lohray, Lohray, Braj B., Srivastava, Brijesh K.   +7 more
core   +1 more source

Enteropathogenic E. coli shows delayed attachment and host response in human jejunum organoid‐derived monolayers compared to HeLa cells

FEBS Letters, EarlyView.
Enteropathogenic E. coli (EPEC) infects the human intestinal epithelium, resulting in severe illness and diarrhoea. In this study, we compared the infection of cancer‐derived cell lines with human organoid‐derived models of the small intestine. We observed a delayed in attachment, inflammation and cell death on primary cells, indicating that host ...
Mastura Neyazi, Pilar Samperio Ventayol, Natalie Burkard, Nicolas Schlegel, Carmen Aguilar, Sina Bartfeld   +5 more
wiley   +1 more source

Corrosion Inhibition Effect of 5-Azidomethyl-8-Hydroxyquinoline on AISI 321 Stainless Steel in Phosphoric Acid Solution

International Journal of Electrochemical Science, 2021
In the present paper, 5-Azidomethyl-8-hydroxyquinoline (AMHQ), a synthesized molecule, has been evaluated as a corrosion inhibitor for AISI 321 stainless steel in 5.5 M phosphoric acid solution, using chemical and electrochemical methods such as ...
Aimad Mazkour, Souad El Hajjaji, Najoua Labjar, El Mostapha Lotfi, Mohammed El Mahi   +4 more
doaj   +1 more source

Quaternions in molecular modeling [PDF]

Journal of Molecular Graphics and Modelling, 2007
Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational data, in the random sampling of rotations, and in establishing grids in orientation space.
openaire   +3 more sources

Molecular modeling for physical property prediction [PDF]

, 2006
Multiscale modeling is becoming the standard approach for process study in a broader framework that promotes computer aided integrated product and process design.
Joulia, Xavier, Gerbaud, Vincent
core