Results 31 to 40 of about 95,657 (238)

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

A Map of the Inorganic Ternary Metal Nitrides

, 2018
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging.
Arca, Elisabetta, Bartel, Christopher, Bauers, Sage, Ceder, Gerbrand, Chen, Bor-Rong, Holder, Aaron, Lany, Stephan, Matthews, Bethany, Orvañanos, Bernardo, Schelhas, Laura T., Sun, Wenhao, Tate, Janet, Toney, Michael F., Tumas, William, Zakutayev, Andriy   +14 more
core   +3 more sources

Mechanochemical Synthesis and Characterization of Nanostructured ErB4 and NdB4 Rare‐Earth Tetraborides

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur, Faruk Kaya, Bora Derin, Mustafa Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları   +5 more
wiley   +1 more source

Comparison of machine learning approaches for the identification of top-performing materials for hydrogen storage

Sustainable Chemistry for the Environment
Unique properties of Metal-Organic Frameworks (MOFs), such as their extremely high surface areas and porosity, render them as one of, if not the most promising adsorbents for gas storage applications.
Antonios P. Sarikas, George S. Fanourgakis, Konstantinos Gkagkas, George E. Froudakis   +3 more
doaj   +1 more source

Effects of random pinning on the potential energy landscape of a supercooled liquid

, 2019
We use energy landscape methods to investigate the response of a supercooled liquid to random pinning. We classify the structural similarity of different energy minima using a measure of overlap.
de Souza, V. K., Jack, R. L., Niblett, S. P., Wales, D. J   +3 more
core   +1 more source

P-V-T Behavior of 2,3,3,3-Tetrafluoroprop-1-ene (HFO-1234yf) in the Vapor Phase from (243 to 373) K [PDF]

, 2010
The P-V-T properties of 2,3,3,3-tetrafluoroprop-1-ene (CF 3 CFdCH 2 , HFO-1234yf), an environmentally friendly refrigerant, were measured using a constant volume apparatus.
Di Nicola, Cristiano, Di Nicola, Giovanni, Pacetti, Marco, Polonara, Fabio, Santori, Giulio   +4 more
core   +1 more source

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source

Identification of bioactive inhibitors in dragon fruit (Hylocereus undatus) targeting TOP2A protein in human breast cancer

Heliyon
Breast cancer (BC) is the second most common cause of cancer-related mortality worldwide. Topoisomerase II alpha (TOP2A), a key enzyme involved in DNA replication and repair, represents an important biomarker and a promising therapeutic target in BC ...
Md Iftehimul, Soharth Hasnat, Md Hasibur Rahman, Md Shohel Hossain, Md Arju Hossain, Abdul Barik, Md Faisal Amin, Dipta Dey, Tofazzal Islam, M. Nazmul Hoque   +9 more
doaj   +1 more source

A Mechanistic Analysis of Phase Evolution and Hydrogen Storage Behavior in Nanocrystalline Mg(BH4)2 within Reduced Graphene Oxide. [PDF]

, 2020
Magnesium borohydride (Mg(BH4)2, abbreviated here MBH) has received tremendous attention as a promising onboard hydrogen storage medium due to its excellent gravimetric and volumetric hydrogen storage capacities.
Guo, Jinghua, Heo, Tae Wook, Jeong, Sohee, Kang, ShinYoung, Liu, Yi-Sheng, Long, Jeffrey R, Oktawiec, Julia, Ray, Keith G, Schneemann, Andreas, Shi, Rongpei, Stavila, Vitalie, Urban, Jeffrey J, Wan, Liwen F, White, James L, Wood, Brandon C, Zaia, Edmond W   +15 more
core   +1 more source

Parameters influencing calcium phosphate precipitation in granular sludge sequencing batch reactor [PDF]

, 2012
Parameters influencing calcium phosphate precipitation in Calcium phosphate precipitation inside microbial granules cultivated in a granular sequenced batch reactor (GSBR) has been demonstrated to contribute to phosphorus removal during wastewater ...
Biscans, Béatrice, Manas, Angela, Pocquet, Mathieu, Sperandio, Mathieu   +3 more
core   +4 more sources