Results 141 to 150 of about 13,883,468 (305)

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Nature Communications
Predicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding.
Mirela Puleva, Leonardo Medrano Sandonas, Balázs D. Lőrincz, Jorge Charry, David M. Rogers, Péter R. Nagy, Alexandre Tkatchenko   +6 more
doaj   +1 more source

Thermodynamic and Computational (DFT) Study of Non-Covalent Interaction Mechanisms of Charge Transfer Complex of Linagliptin with 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and Chloranilic acid (CHA). [PDF]

Molecules, 2022
Bakheit AH, Al-Salahi R, Al-Majed AA.
europepmc   +1 more source

Non-Covalent Interactions in Coordination Chemistry

Inorganics
Non-covalent interactions [...]
Alexey S. Kubasov, Varvara V. Avdeeva
openaire   +2 more sources

XTRUDE: A Process‐Informed Framework for High‐Fidelity Analysis of Hydrogel Extrusion

Advanced Functional Materials, EarlyView.
Extrusion performance emerges from the interplay between material properties and processing conditions. XTRUDE (eXTrusion Rheology for Understanding and Defining Extrudability) recreates the extrusion environment with in situ pressure and temperature sensing, enabling characteristic pressure signatures to quantify extrusion‐specific phenomena and ...
Farhad Sanaei, Pascal Bertsch, Juliette Lafosse, Sander C. G. Leeuwenburgh, Mani Diba   +4 more
wiley   +1 more source

Switching between Non-isoenergetic Dynamic Covalent Re-actions using Host-guest Chemistry [PDF]

CO2 reacts with simple amines in presence of water to generate dynamic combinatorial libraries of majority (i.e., am-monium carbamates) and minority (i.e., ammonium carbonates) non-isoenergetic covalent adducts.
Florent, Perret, Anne, Baudouin, Emmanuel, Chefdeville, Julien, Leclaire, Titouan, Chetot, Francesca, Marocco Stuardi, Adrien, Forot, Maxime, Ducreux, Laurent, Vial   +8 more
core   +2 more sources

Measurement Of Non-Covalent Aromatic Interactions Using Molecular Balances [PDF]

, 2016
Non-covalent aromatic interactions govern many of the unique structures and properties of biological and synthetic molecules. Despite the importance of these interactions, their weak nature makes it challenging to study the interactions.
Hwang, Jung wun
core   +1 more source

Histaminium decavanadate: a small biomimetic model to study non-covalent interactions between decavanadate and histidine side chains in proteins

Frontiers in Chemical Biology
Over the last 30 years, many studies have examined polyoxidometalates as a treatment for various illnesses. Many substances that contain decavanadate have been proposed as potential therapies for diabetes, cancer, and Alzheimer's disease.
L. F. Paredes-Pérez, N. Sánchez-López, D. Ramírez-Contreras, A. Mendoza, Laura Serrano de la Rosa, M. A. Méndez Rojas, F. J. Melendez, M. E. Castro, E. González-Vergara   +8 more
doaj   +1 more source

Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations. [PDF]

RSC Adv, 2023
Vetrivelan V, Sakthivel S, Muthu S, Al-Saadi AA.   +3 more
europepmc   +1 more source

Engineering a Fluorinated AlPO4 Interface: Toward High Initial Coulombic Efficiency and Stable Oxygen Redox in Li‐Rich Layered Oxide Cathodes

Advanced Functional Materials, EarlyView.
We report a chemically incorporated fluorinated AlPO4 (AlPO4‐F) architecture that functions as a multifunctional “interfacial fortress” for Li‐rich layered oxides (LLOs). By modulating the surface potential to –32.16 mV, this architecture enriches Li+ concentration and repels detrimental electrolyte anions.
Hojun Moon, Harim Jeong, Younghwon Kim, Buseong Kim, Geunhyeong Kim, Suyeon Lee, Jeongjin Lee, Joonwoo Kim, Jemin Lee, Youngsoo Kim, Young‐Il Kim, Dae Won Cho, Jeeyoung Yoo, Misook Kang   +13 more
wiley   +1 more source

Decoupling Li+ Transport in Self‐Healing Polymer Dual‐Salt Electrolytes for Room Temperature Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
A self‐healable polymer matrix, crosslinked via dynamic imine bonds, is synergistically coupled with a LiPF6–LiDFOB dual‐salt system to decouple Li+ from the polymer matrix, enabling fast Li+ transport. This strategy offers an effective pathway toward high‐performance, next‐generation gel‐polymer‐based Li‐metal batteries.
Soumallya Banerjee, Yu‐Te Chen, Chi‐Hsuan Lee, Atul Dhage, Zeeshan Alam Ansari, Chun‐Wei Pao, Shun‐Hsiang Chan, Shun‐Ming Huang, Chu‐Chen Chueh, Hong‐Cheu Lin, Chih Wei Chu   +10 more
wiley   +1 more source