Results 61 to 70 of about 663,798 (288)
With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments.
Arnold, J. O.
core +1 more source
Molecular Oncology, EarlyView.Combining PTEN protein assessment and transcriptomic profiling of prostate tumors, we uncovered a network enriched in senescence and extracellular matrix (ECM) programs associated with PTEN loss and conserved in a mouse model. We show that PTEN‐deficient cells trigger paracrine remodeling of the surrounding stroma and this information could help ...
Ivana Rondon‐Lorefice +16 more
wiley +1 more source
Assessment of the TCA functional in computational chemistry and solid-state physics
, 2015 We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems.
Constantin, L. A. +4 more
core +3 more sources
Computer-Assisted Design of Environmentally Friendly and Light-Stable Fluorescent Dyes for Textile Applications. [PDF]
, 2019 Five potentially environmentally friendly and light-stable hemicyanine dyes were designed based on integrated consideration of photo, environmental, and computational chemistry as well as textile applications.
Chen, Guoqiang +2 more
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Effective therapeutic targeting of CTNNB1‐mutant hepatoblastoma with WNTinib
Molecular Oncology, EarlyView.WNTinib, a Wnt/CTNNB1 inhibitor, was tested in hepatoblastoma (HB) experimental models. It delayed tumor growth and improved survival in CTNNB1‐mutant in vivo models. In organoids, WNTinib outperformed cisplatin and showed enhanced efficacy in combination therapy, supporting its potential as a targeted treatment for CTNNB1‐mutated HB.
Ugne Balaseviciute +17 more
wiley +1 more source
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
, 2018 Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry.
Eriksen, Janus J., Gauss, Jürgen
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Molecular Oncology, EarlyView.Monitoring circulating tumor DNA (ctDNA) in patients with operable breast cancer can reveal disease relapse earlier than radiology in a subset of patients. The failure to detect ctDNA in some patients with recurrent disease suggests that ctDNA could serve as a supplement to other monitoring approaches.
Kristin Løge Aanestad +35 more
wiley +1 more source
Algorithms versus architectures for computational chemistry [PDF]
The algorithms employed are computationally intensive and, as a result, increased performance (both algorithmic and architectural) is required to improve accuracy and to treat larger molecular systems.
Bauschlicher, C. W., Jr., Partridge, H.
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LDAcoop: Integrating non‐linear population dynamics into the analysis of clonogenic growth in vitro
Molecular Oncology, EarlyView.Limiting dilution assays (LDAs) quantify clonogenic growth by seeding serial dilutions of cells and scoring wells for colony formation. The fraction of negative wells is plotted against cells seeded and analyzed using the non‐linear modeling of LDAcoop.
Nikko Brix +13 more
wiley +1 more source
Heliyon, 2019 A computational investigation on the structure and antioxidant property of a natural food colorant Petunidin (PT) was performed under DFT/B3LYP/6-31+ G (d, p). PT has a drug score of +0.804 which indicates its drug-like nature.
Vijisha K. Rajan +2 more
doaj +1 more source