Results 151 to 160 of about 379,294 (295)

Correction to "Designing Novel InhA Inhibitors for Antituberculosis Agents Using ab Initio Fragment Molecular Orbital Calculations". [PDF]

ACS Omega
Pornprom T, Pakamwong B, Sukchit D, Yuguchi M, Nagura Y, Sabishiro H, Chimura N, Punkvang A, Thongdee P, Suttisintong K, Kittakoop P, Kurita N, Pungpo P.   +12 more
europepmc   +1 more source

Genetic Control of Tissue Remodeling by a Non‐Coding SNP in ITGA8 Explains Carotenoid‐Based Color Polymorphism in Marine Mollusks

Advanced Science, EarlyView.
In this study, the orange‐muscle giant abalone (Haliotis gigantea) is used as a model to identify a non‐coding SNP that disrupts the interaction between ITGA8 pre‐mRNA and the splicing factor ILF2, leading to altered ITGA8 splicing. These splicing changes promote carotenoid accumulation in abalone muscle through the regulation of tissue remodeling ...
Xiaohui Wei, Wenzhu Peng, Zekun Huang, Bingye Yang, Yiyu Wu, Minzhen Han, Yi Wang, Bingling Peng, Guosheng Hu, Jiawei Hong, Guijia Liu, Linwei Nie, Yang Gan, Miaoqin Huang, Xuan Luo, Weiwei You, Wen Liu, Caihuan Ke   +17 more
wiley   +1 more source

A unified ab initio theory of spin-phonon relaxation and decoherence uncovers fast dephasing in magnetic molecules. [PDF]

Sci Adv
Lunghi A.
europepmc   +1 more source

Development and Structural Characterization of UTE‐156, a Covalent Inhibitor of the VCP/p97 AAA+ ATPase

Advanced Science, EarlyView.
The AAA+ ATPase Valosin‐containing protein (VCP/p97) regulates protein homeostasis by unfolding ubiquitinated substrates. Here, we describe UTE‐156, a novel irreversible covalent inhibitor that modifies Cys522 in the D2 ATPase motor domain. Although its pharmacochemical limitations preclude immediate therapeutic use, UTE‐156 serves as a valuable ...
Daniela Tamayo‐Jaramillo, Subramanya Hegde, Xuan Jia, Kimberly Coffman, Hariprasad Vankayalapati, David Bearss, Kevin B. Jones, Alex W. Stark, Peter S. Shen   +8 more
wiley   +1 more source

<i>Ab initio</i> word recognition in infant- and adult-directed continuous speech. [PDF]

Appl Psycholinguist
Holzen KV, Newman RS.
europepmc   +1 more source

ab initio calculations

, 2019
Citation: 'ab initio calculations' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.AT06946 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys

Advanced Science, EarlyView.
This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin, Cheng‐Wei Lee, Nate S.P. Bernstein, Thi Nguyen, Ande Bryan, Eli Cooper, John S. Mangum, Sage R. Bauers, Andriy Zakutayev, Keisuke Yazawa, Prashun Gorai, Rebecca W. Smaha   +11 more
wiley   +1 more source

Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations. [PDF]

J Chem Theory Comput
Stan-Bernhardt A, Pellizzoni P, Borgwardt K, Ochsenfeld C.   +3 more
europepmc   +1 more source

Transmission of Radio‐Frequency Waves and Nuclear Magnetic Resonance in Lanthanum Superhydrides

Advanced Science, EarlyView.
1H NMR and radio‐frequency transmission measurements of lanthanum superhydrides at 165 GPa reveals a transition at 260–280 K by a strong suppression of the signal intensity, significant changes in NMR spectra, including a dramatic decrease of the relaxation rate 1/T1T, and pronounced shielding effect, which may have a superconducting nature.
Dmitrii V. Semenok, Florian Bärtl, Di Zhou, Toni Helm, Sven Luther, Joachim Wosnitza, Ivan A. Troyan, Viktor V. Struzhkin, Hannes Kühne   +8 more
wiley   +1 more source

Fine-Tuning Unifies Foundational Machine-Learned Interatomic Potential Architectures at <i>ab initio</i> Accuracy. [PDF]

J Phys Chem Lett
Hänseroth J, Flötotto A, Qaisrani MN, Dreßler C.   +3 more
europepmc   +1 more source