Results 101 to 110 of about 11,211,103 (281)
Molecular Oncology, EarlyView.This study identifies somatostatin receptor 4 (Sstr4) as a critical tumor suppressor against skin and head/neck cancers (HNSCC, cSCC, and BCC). The loss of Sstr4 removes a check on cell growth, causing hyperactivation of the MAPK‐ERK signaling pathway (↑).
Ali Taqvi +6 more
wiley +1 more source
Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
Molecules, 2018 This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD)
Juan Frau, Daniel Glossman-Mitnik
doaj +1 more source
The VHL tumor suppressor at the crossroad of protein folding, aggregation, and cancer
Molecular Oncology, EarlyView.Mutations, environmental stress, and chaperone dysfunction can destabilize pVHL, promoting its conversion from the native folded state into amyloid‐like assemblies. This transition may contribute to protein storage, cell dormancy, survival, and drug resistance.
Lara Abad +2 more
wiley +1 more source
Molecules, 2017 Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine–alkene cycloaddition.
Giorgio Molteni, Alessandro Ponti
doaj +1 more source
Treatment of Magnetic Fields in Density-Functional Theory
, 2018 Magnetic properties are an important application area in quantum chemistry. However, for the most widely used method in electronic structure calculations, density-functional theory, it is still not understood how to rigorously include the magnetic field ...
Reimann, Sarah
core +1 more source
Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms [PDF]
, 2019 Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that both the Hartree-
Stefano, Pittalis, Tim, Gould
core +1 more source
Poisoning density functional theory with benchmark sets of difficult systems
, 2022 Large benchmark sets like GMTKN55 [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] let us analyse the performance of density functional theory over a diverse range of systems and bonding types.
Dale, Stephen G, Gould, Tim
core +1 more source
Molecular Oncology, EarlyView.In head and neck squamous cell carcinoma (HNSCC) p53 and p63 exert opposite roles on the transcription regulation of the lncRNA NEAT1. Under basal conditions, p53 levels are low and p63 represses NEAT1 expression. Upon genotoxic stress, p53 is rapidly induced, displacing p63 from the NEAT1 promoter leading to NEAT1 transcriptional activation and ...
Sara De Domenico +5 more
wiley +1 more source
Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors
Molecules, 2017 Several compounds with the known ability to perform as inhibitors of advanced glycation endproducts (AGE) have been studied with Density Functional Theory (DFT) through the use of ...
Juan Frau, Daniel Glossman-Mitnik
doaj +1 more source
Aqueous Al3+ speciation from Density Functional Theory calculations
, 2011 info:eu-repo/semantics ...
Geerlings, Paul +2 more
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