Results 81 to 90 of about 11,211,103 (281)

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint

Computation, 2019
A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments

Scientific Reports, 2021
The physicochemical and antioxidant properties of seven carotenoids: antheraxanthin, β-carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by theoretical means.
Ruby Srivastava
doaj   +1 more source

Conceptual Density Functional Theory for Interacting Species

Physical Chemistry Chemical Physics
The perspective presented in this work shows explicitly that the first order perturbation based on the changes that occur in the chemical potential and the hardness of each of the...
José L. Gázquez, Maurizio A. Pantoja-Hernández, Marco Franco-Perez, Ramon Alain Miranda-Quintana   +3 more
openaire   +1 more source

Density functional theory for chiral nematic liquid crystals [PDF]

, 2014
Even though chiral nematic phases were the first liquid crystals experimentally observed more than a century ago, the origin of the thermodynamic stability of cholesteric states is still unclear.
Sub Soft Condensed Matter, Belli, S., Sub Cond-Matter Theory, Stat & Comp Phys, Afd Soft Condensed Matter and Biophysics, Dussi, S., van Roij, R., Soft Condensed Matter and Biophysics, Dijkstra, Marjolein, Condensed Matter Theory, Statistical and Computational Physics   +8 more
core   +1 more source

Density Functional Theory Transformed into a One-Electron Reduced-Density-Matrix Functional Theory for the Capture of Static Correlation

, 2022
Density Functional Theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems.
Jan-Niklas Boyn (8907563), Daniel Gibney, Daniel Gibney (9917455), David A. Mazziotti (1390193), Jan-Niklas Boyn, David A. Mazziotti   +5 more
core   +1 more source

USP29‐regulated noncanonical stabilization of the hypoxia‐inducible factor‐α in aggressive prostate cancer

Molecular Oncology, EarlyView.
We identify USP29 as the only DUB mirroring CA9 expression, a marker of hypoxia and HIF pathway activation associated with PCA aggressiveness. USP29 stabilizes HIF‐1α and HIF‐2α via a noncanonical mechanism that is independent of PHD/pVHL activity yet relies on proteasomal regulation, establishing USP29 as a previously unrecognized regulator of hypoxic
Amelie S Schober, Leire Moreno‐Cugnon, Laura Martínez‐Pérez, Amaia Ercilla, Amaia Zabala‐Letona, Adrián Vicente‐Barrueco, Maider Fagoaga‐Eugui, Saioa Garcia‐Longarte, Blanca Calle‐Ciborro, Encarnación Pérez‐Andrés, Onintza Carlevaris, Sara Pozo, Isabel Mendizabal, Ugo Mayor, Arkaitz Carracedo, Violaine Sée, Edurne Berra   +16 more
wiley   +1 more source

A Study of Ultra-Low Friction in Two-Dimensional Materials using Density-Functional Theory

, 2021
Overcoming friction in any mechanical system is a universal problem in many aspects of engineering and nanotechnology. Being a dissipative force, friction reduces the efficiency of the system while adding unwanted heat and introducing wear between the ...
Kabengele, Tilas
core  

PAK1 activation drives divergent resistance mechanisms to aromatase inhibition and tamoxifen in a luminal: A breast cancer model

Molecular Oncology, EarlyView.
Breast cancer remains a major cause of cancer death in women, frequently developing endocrine therapy resistance. This study demonstrates that upregulated p21‐activated kinase 1 (PAK1) activity drives resistance to tamoxifen and long‐term estrogen deprivation in ER+ breast cancer models.
Luisa Schwarzmüller, Janina Müller, Efstathios‐Iason Vlachavas, Lukas Beumers, Lena Fleischhacker, Sara Burmester, Angelika Wörner, Sabine Karolus, Dominic Helm, Cindy Körner, Stefan Wiemann   +10 more
wiley   +1 more source

A Computational Study of Potential Therapeutics for COVID-19 Invoking Conceptual Density Functional Theory [PDF]

Struct Chem, 2022
null S, Kumari D, Ranjan P, Chakraborty T.   +3 more
europepmc   +2 more sources

Geometries of third-row transition-metal complexes from density-functional theory [PDF]

, 2008
A set of 41 metal-ligand bond distances in 25 third-row transition-metal complexes, for which precise structural data are known in the gas phase, is used to assess optimized and zero-point averaged geometries obtained from DFT computations with various ...
Pantazis, Dimitrios A., Reimann, Christoph, Pantazis, D., Bredow, Thomas, Neese, Frank, Reimann, C., Neese, F., Bredow, T., Bühl, M., Buehl, Michael   +9 more
core   +1 more source