Results 71 to 80 of about 487,810 (325)

Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation

, 2005
Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.
Aromaticity, Chako S., Chandra A. K., Chen Z., Curioni A., Curioni A., Datta A., De Proft F., De Proft F., For, Fowler P. W., Fowler P. W., Geerlings P., Haskal E. I., Havenith R. W. A., Hohenberg K., Kido J., Krishnamurty S., Kumar V., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Li X., Li X., Lowdin P. O., Lowdin P. O., Mendez F., Nembach E., Nguyen L. T., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Pearson R. G., Pearson R. G., Pearson R. G., Perdew J. P., Ritter S. K., Roy R. K., Schmidt M. W., Shetty S., Shetty S., Tang J. X., Yang W., Yang W., Zhai H. J., Zhai H. J., Zhang Y.   +52 more
core   +1 more source

An upstream open reading frame regulates expression of the mitochondrial protein Slm35 and mitophagy flux

FEBS Letters, EarlyView.
This study reveals how the mitochondrial protein Slm35 is regulated in Saccharomyces cerevisiae. The authors identify stress‐responsive DNA elements and two upstream open reading frames (uORFs) in the 5′ untranslated region of SLM35. One uORF restricts translation, and its mutation increases Slm35 protein levels and mitophagy.
Hernán Romo‐Casanueva, Ariann E. Mendoza‐Martínez, P. Abril Medina‐Flores, Carlos Campero‐Basaldua, Alexander DeLuna, Soledad Funes   +5 more
wiley   +1 more source

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

Molecules, 2019
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Cell wall target fragment discovery using a low‐cost, minimal fragment library

FEBS Letters, EarlyView.
LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan, Mathew Stanley, Olawale Raimi, Andrew T. Ferenbach, Helge C Dorfmueller, Daan M. F. van Aalten   +5 more
wiley   +1 more source

Topological invariants for the line graphs of some classes of graphs

Open Chemistry, 2019
Graph theory plays important roles in the fields of electronic and electrical engineering. For example, it is critical in signal processing, networking, communication theory, and many other important topics.
Zhou Xiaoqing, Habib Mustafa, Zia Tariq Javeed, Naseem Asim, Hanif Anila, Ye Ansheng   +5 more
doaj   +1 more source

Molecular propensity as a driver for explorative reactivity studies

, 2016
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because several system ...
Reiher, Markus, Vaucher, Alain C.
core   +2 more sources

Inhibiting stearoyl‐CoA desaturase suppresses bone metastatic prostate cancer by modulating cellular stress, mTOR signaling, and DNA damage response

FEBS Letters, EarlyView.
Bone metastasis in prostate cancer (PCa) patients is a clinical hurdle due to the poor understanding of the supportive bone microenvironment. Here, we identify stearoyl‐CoA desaturase (SCD) as a tumor‐promoting enzyme and potential therapeutic target in bone metastatic PCa.
Alexis Wilson, Mackenzie K Herroon, Shane Mecca, Laimar C Garmo, Jacob Lindquist, Shrila Rajendran, Steve M. Patrick, Izabela Podgorski   +7 more
wiley   +1 more source

Prediction of monomer reactivity in radical copolymerizations from transition state quantum chemical descriptors

Polímeros, 2013
In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme) has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations ...
Zhengde Tan, Jiyong Deng, Shihua Zhang, Xinliang Yu   +3 more
doaj   +1 more source

Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory

Molecules, 2022
The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel,
Savas Kaya, Mihai V. Putz
doaj   +1 more source

Computational Strategy for Graphene: Insight from Odd Electrons Correlation [PDF]

, 2012
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference computational schemes ...
Allouche, Benard, Boeker, Cohen, Davidson, Davidson, Dewar, Elias, Enoki, Gao, Geim, Georgiou, Illas, Kahn, Kaplan, Kitagawa, Kitagawa, Koenig, Komolov, Koshino, Lain, Lain, Levy, Lobayan, Mayer, Meyer, Nair, Noodleman, Schmidt, Seach, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Sheka, Shibayama, Staroverov, Staroverov, Tada, Tada, Takatsuka, Takatsuka, Van Fleck, Wang, Zayets, Zhogolev, Zvezdin   +54 more
core   +2 more sources