CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
The widely used CHARMM additive all‐atom force field includes parameters for proteins,
nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM …
nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM …
Extending the applicability of the ANI deep learning molecular potential to sulfur and halogens
Machine learning (ML) methods have become powerful, predictive tools in a wide range of
applications, such as facial recognition and autonomous vehicles. In the sciences …
applications, such as facial recognition and autonomous vehicles. In the sciences …
Efficiency and development of guanidine chelate catalysts for rapid and green synthesis of 7‐amino‐4,5‐dihydro‐tetrazolo[1,5‐a]pyrimidine‐6‐carbonitrile derivatives …
MAEAAA El‐Remaily, T El‐Dabea… - Applied …, 2023 - Wiley Online Library
Three GUBZCu, GUBZVO, and GUBZPd chelates have been prepared from 2‐guanidino
benzimidazole (GUBZ ligand) by a bidentate coordinating approach. FT‐IR, mass, and NMR …
benzimidazole (GUBZ ligand) by a bidentate coordinating approach. FT‐IR, mass, and NMR …
Engineering push–pull structural versatility in highly functional carbazole-based hole transporting materials design for efficient perovskites solar devices
This study proposes a push–pull molecular engineering strategy to design highly functional
hole transport materials (HTMs) for perovskite solar cells (PSCs). The strategy involves …
hole transport materials (HTMs) for perovskite solar cells (PSCs). The strategy involves …
Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics
M Khalid, A Jabbar, S Murtaza, M Arshad… - Scientific Reports, 2024 - nature.com
Non-fullerene organic compounds are promising materials for advanced photovoltaic
devices. The photovoltaic and electronic properties of the derivatives (TTBR and TTB1 …
devices. The photovoltaic and electronic properties of the derivatives (TTBR and TTB1 …
Poly (dibenzothiophene‐terphenyl piperidinium) for high‐performance anion exchange membrane water electrolysis
W Zheng, L He, T Tang, R Ren, H Lee… - Angewandte Chemie …, 2024 - Wiley Online Library
The anion exchange membrane water electrolysis is widely regarded as the next‐
generation technology for producing green hydrogen. The OH− conductivity of the anion …
generation technology for producing green hydrogen. The OH− conductivity of the anion …
How the conformational movement of the substrate drives the regioselective C–N bond formation in P450 TleB: insights from molecular dynamics simulations and …
P450 TleB catalyzes the oxidative cyclization of the dipeptide N-methylvalyl-tryptophanol
into indolactam V through selective intramolecular C–H bond amination at the indole C4 …
into indolactam V through selective intramolecular C–H bond amination at the indole C4 …
Corrosion inhibition of low-carbon steel in hydrochloric acid environment using a Schiff base derived from pyrrole: gravimetric and computational studies
A Alamiery, E Mahmoudi, T Allami - International Journal of Corrosion …, 2021 - elibrary.ru
Corrosion inhibitors are used to decrease the corrosion process of metals in acid and/or
basic solutions. Corrosion inhibitors are organic molecules containing polar sites such as …
basic solutions. Corrosion inhibitors are organic molecules containing polar sites such as …
Exploration of perfluorooctane sulfonate degradation properties and mechanism via electron-transfer dominated radical process
Polyfluoroalkyl and perfluoroalkyl chemicals (PFCs) widely used in lubricants, surfactant,
textiles, paper coatings, cosmetics, and fire-fighting foams can release a large deal of …
textiles, paper coatings, cosmetics, and fire-fighting foams can release a large deal of …
Highly efficient and selective separation of ammonia by deep eutectic solvents through cooperative acid-base and strong hydrogen-bond interaction
Y Ma, J Zhang, K Huang, L Jiang - Journal of Molecular Liquids, 2021 - Elsevier
Exploring absorbents showing low volatility, high efficiency and good reversibility for NH 3
absorption is of great significance. In this work, a novel class of DESs with both weak acid …
absorption is of great significance. In this work, a novel class of DESs with both weak acid …