Results 91 to 100 of about 13,263,104 (311)

Machine Learning, Quantum Mechanics, and Chemical Compound Space

, 2016
We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials selected from ...
Adamo, Arsenault, Balabin, Baldi, Bartók, Behler, Behler, Bereau, Bereau, Botu, Botu, Büttiker, Caccin, Curtiss, Dobson, Dral, Dral, Drwal, Faber, Faber, Faulon, Feynman, Fisher, Frisch, Furche, Ghasemi, Ghiringhelli, Golbraikh, Grimme, Hammett, Hammett, Hansen, Hansen, Hansen, Harvey, Hastie, Helgaker, Ho, Hoffmann, Hu, Huan, Hättig, Ivanciuc, Jensen, Karthikeyan, Kayala, Kirkpatrick, Kohn, Kubinyi, Landauer, Landauer, Li, Lipinski, Lopez-Bezanilla, Lorenz, Lusci, Manzhos, Manzhos, Meredig, Misra, Montavon, Montavon, Moussa, Müller, Nørskov, Parr, Perdew, Perdew, Pettifor, Pilania, Popelier, Prodan, Pyykko, Pyzer-Knapp, Ramakrishnan, Ramakrishnan, Ramakrishnan, Ramakrishnan, Ramakrishnan, Rappé, Rasmussen, Ruddigkeit, Rupp, Rupp, Rupp, Rupp, Sadowski, Schatz, Schneider, Schölkopf, Schütt, Snyder, Stevens, Stewart, Stewart, Sumpter, Tikhonov, Todeschini, Tuckerman, van Duin, von Lilienfeld, von Lilienfeld, Wagner, Weigend, Yanai, Zheng, Álvarez-Moreno   +106 more
core   +1 more source

The planar cell polarity protein Vangl2 interacts with the PDZ‐domains of Scribble but not with a unique PDZ‐like domain in Inturned

FEBS Letters, EarlyView.
Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes, Jan Brysch, Carmen Gelze, Lilli Meier, Daniel Kümmel   +4 more
wiley   +1 more source

Study of actinide chemistry in saturated potassium fluoride solution [PDF]

, 1969
Study concerning the chemistry of actinides in saturated KF solution included work with neptunium, uranium, and americium. Solubilities, absorption spectra, oxidation-reduction reactions, and solid compounds which can be produced in KF solution were ...
Cohen, D., Thalmayer, C. E.
core   +1 more source

Tau acetylation at K331 has limited impact on tau pathology in vivo

FEBS Letters, EarlyView.
We mapped tau post‐translational modifications in humanized MAPT knock‐in mice and in amyloid‐bearing double knock‐in mice. Acetylation within the repeat domain, particularly around K331, showed modest increases under amyloid pathology. To test functional relevance, we generated MAPTK331Q knock‐in mice.
Shoko Hashimoto, Yukio Matsuba, Mika Takahashi, Takaomi C. Saido   +3 more
wiley   +1 more source

Active nitrogen sites on nitrogen doped carbon for highly efficient associative ammonia decomposition

iScience
Summary: Nitrogen doped carbon materials have been studied as catalyst support for ammonia decomposition. There are 4 different types of nitrogen environments (graphitic, pyrrolic, pyridinic and nitrogen oxide) on the amorphous support identified.
Dongpei Ye, Kwan Chee Leung, Wentian Niu, Mengqi Duan, Jiasi Li, Ping-Luen Ho, Dorottya Szalay, Tai-Sing Wu, Yun-Liang Soo, Simson Wu, Shik Chi Edman Tsang   +10 more
doaj   +1 more source

Ca_3AlSb_3: an inexpensive, non-toxic thermoelectric material for waste heat recovery [PDF]

, 2011
Thermoelectric materials directly convert thermal energy into electrical energy, offering a promising solid-state solution for waste heat recovery.
Flage-Larsen, Espen, Snyder, G. Jeffrey, Toberer, Eric S., Zeier, Wolfgang G., Zevalkink, Alexandra   +4 more
core  

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Boosting electrocatalytic performance via electronic structure regulation for acidic oxygen evolution

iScience
Summary: High-purity hydrogen produced by water electrolysis has become a sustainable energy carrier. Due to the corrosive environments and strong oxidizing working conditions, the main challenge faced by acidic water oxidation is the decrease in the ...
Qian Wu, Qingping Gao, Xingpeng Wang, Yuping Qi, Li Shen, Xishi Tai, Fan Yang, Xun He, Yan Wang, Yongchao Yao, Yuchun Ren, Yonglan Luo, Shengjun Sun, Dongdong Zheng, Qian Liu, Sulaiman Alfaifi, Xuping Sun, Bo Tang   +17 more
doaj   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Materials chemistry and the futurist eco-friendly applications of nanocellulose: Status and prospect

Journal of Saudi Chemical Society, 2018
Cellulose, a linear biopolymer, is present naturally in all plants. Apart from being the planet’s predominant natural polymer, it also offers a variety of features including excellent biocompatibility, lower density, substantial strength and the most ...
Raghvendra Kumar Mishra, Arjun Sabu, S. Tiwari   +2 more
semanticscholar   +1 more source