Results 131 to 140 of about 10,862,879 (307)
Solving deep-learning density functional theory via variational autoencoders
Machine Learning: Science and TechnologyIn recent years, machine learning models, chiefly deep neural networks, have revealed suited to learn accurate energy-density functionals from data.
Emanuele Costa +2 more
doaj +1 more source
Molecular Oncology, EarlyView.Drug resistance limits treatment success in a subset of lung cancers driven by ROS1 gene alterations. Using patient‐derived cells and computer simulations, we studied three key mutations and how they affect five targeted drugs. The mutations reduced drug effectiveness in different ways by altering protein structure and behavior.
Farhan Ul Haq +8 more
wiley +1 more source
Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
, 2019 The talk will focus on the leading term in the strong-interaction limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory.
Giarrusso, Sara
core +1 more source
Leveraging normalizing flows for orbital-free density functional theory
Machine Learning: Science and TechnologyOrbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the normalization constraint.
Alexandre de Camargo +2 more
doaj +1 more source
Density-Corrected Density Functional Theory for Molecular Properties
Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917) +1 more
core +1 more source
Molecular Oncology, EarlyView.Circulating microRNAs as biomarkers of cachexia and sex‐specific cancer in senior dogs. In 25 client‐owned dogs, four circulating miRNAs (miR‐15a, miR‐15b, miR‐16, miR‐140) were downregulated in cachexia, with miR‐16 the strongest individual biomarker (AUC = 0.899).
Soon‐Seok Park +6 more
wiley +1 more source
Molecular Oncology, EarlyView.Detecting circulating tumor cells (CTCs) in blood before surgery may help predict outcomes in patients with head and neck squamous cell carcinoma (HNSCC). Here, we show when combined with tumor size and lymph node involvement from routine imaging, CTC status identifies high‐risk patients with poorer survival—offering a simple, minimally invasive tool ...
Susanne Flach +9 more
wiley +1 more source
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
Physical Review XWe present the theoretical derivation and numerical implementation of the linear-response equations for relativistic quantum-electrodynamical density functional theory (QEDFT).
Lukas Konecny +4 more
doaj +1 more source
Molecular Oncology, EarlyView.LUNAR is a liver‐specific long noncoding RNA (lncRNA) that is highly expressed in normal liver but becomes epigenetically silenced in hepatocellular carcinoma through promoter hypermethylation. Loss of LUNAR is associated with NOTCH activation, epithelial–mesenchymal transition, and metastasis, whereas restoring LUNAR restrains metastatic progression ...
Se Ha Jang +9 more
wiley +1 more source
Multireference covariant density functional theory with stochastic basis
Physics Letters BMultireference density functional theory (MR-DFT) provides a pivotal microscopic framework for the description of the ground state properties, low-lying nuclear spectra and transition properties of atomic nuclei. Conventionally, practical implementations
X. Zhang, K. Hagino
doaj +1 more source