Results 81 to 90 of about 8,826,528 (283)

Stimulator of interferon genes agonist augmented antitumor immunity of osimertinib in Egfr‐mutated lung cancer

Molecular Oncology, EarlyView.
Combining osimertinib with the STING agonist ADU‐S100 activates innate and adaptive immunity to overcome the non‐inflamed microenvironment of Egfr‐mutant lung cancer. This combination increases NK and CD8+ T‐cell infiltration, associated with activation of the STING‐IRF3 pathway and local immunogenic cell death.
Jun Nishimura, Tadahiro Kuribayashi, Johannes Brägelmann, Sachi Okawa, Masataka Taoka, Shunta Mori, Tomoka Nishimura, Takaaki Tanaka, Go Makimoto, Kiichiro Ninomiya, Kammei Rai, Eiki Ichihara, Ryohei Katayama, Katsuyuki Hotta, Masahiro Tabata, Yosuke Togashi, Yoshinobu Maeda, Martin L. Sos, Katsuyuki Kiura, Kadoaki Ohashi   +19 more
wiley   +1 more source

Recent Developments in Integral Equation Theory for Solvation to Treat Density Inhomogeneity at Solute–Solvent Interface

, 2019
The integration equation theory (IET) provides highly efficient tools for the calculation of structural and thermodynamic properties of molecular liquids.
Cao, Siqin, Unarta, Ilona Christy, Huang, Xuhui, Siqin Cao, Xuhui Huang, Ilona Christy Unarta, Kirill A. Konovalov, Konovalov, Kirill A.   +7 more
core   +1 more source

Combination of generalized-ensemble algorithms and one-dimensional reference interaction site model theory

Condensed Matter Physics, 2007
The article reports an attempt to study the protein folding problem by generalized-ensemble Monte Carlo simulations with reference interaction site model theory.
A.Mitsutake, M.Kinoshita, F.Hirata, Y.Okamoto   +3 more
doaj   +1 more source

How Does Solvation Layer Mobility Affect Protein Structural Dynamics?

Frontiers in Molecular Biosciences, 2018
Solvation is critical for protein structural dynamics. Spectroscopic studies have indicated relationships between protein and solvent dynamics, and rates of gas binding to heme proteins in aqueous solution were previously observed to depend inversely on ...
Jayangika N. Dahanayake, Katie R. Mitchell-Koch   +1 more
doaj   +1 more source

Spatial and single‐nuclei transcriptomics reveals idiosyncratic and generic patterns in papillary and anaplastic thyroid cancers

Molecular Oncology, EarlyView.
Matched spatial transcriptomics and single‐nuclei RNA‐seq were generated for anaplastic and BRAFV600E papillary thyroid cancers revealing generic and tumor‐specific states occurring in cancer cells and in the tumor microenvironment. In this context, cancer dedifferentiation mirrored organoid maturation through ordered thyroid marker gain/loss ...
Adrien Tourneur, Joel Rodrigues Vitória, Manuel Saiselet, Ligia Craciun, Denis Larsimont, Anne Lefort, Frédérick Libert, Carine Maenhaut, Sabine Costagliola, Maxime Tarabichi, Mirian Romitti, Vincent Detours   +11 more
wiley   +1 more source

PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA

TASK Quarterly, 2001
Using the Kirkwood-Buff theory of solutions, the preferential solvation of the N-methylacetamide (NMA), N-methylformamide, (NMF), and N,N-dimethylformamide, (DMF), molecule has been investigated in the binary famide+methanolg mixtures at 313.15 K ...
JAN ZIELKIEWICZ
doaj  

QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides

Toxics
Highly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena, Sebastián Elgueta, Sebastián Pizarro, César Zúñiga   +3 more
doaj   +1 more source

Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

Marine Drugs, 2018
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of ...
Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Inhibition of cyclin‐dependent kinases 12/13 using CT7439 as a treatment for colorectal cancer with CDK12 upregulation

Molecular Oncology, EarlyView.
The proposed mechanism of action for the CDK12/13 inhibitor and cyclin K degrader, CT7439. CDK12/13 inhibition interrupts transcription elongation, leading to increased DNA damage that results in cell death. This agent is a potentially novel treatment option for patients with colorectal cancer. Created in BioRender. Cyclin‐dependent kinase (CDK) 12 and
Wylie K. Watlington, Divya L. Dayanidhi, Mohammad Zokaasadi, John B. Mantyh, Pelumi D. Olawuni, Gabrielle Rupprecht, Jeremy M. Force, Shannon McCall, Ashwani K. Bahl, David S. Hsu, Jason A. Somarelli   +10 more
wiley   +1 more source

Mechanism-Guided Deep Eutectic Solvents for Selective Metal Recovery from Solid Wastes: Linking Occurrence States to Closed-Loop Separation

Separations
Complex metal-containing solid wastes pose major recovery challenges because target metals and impurities coexist in different occurrence states and may be simultaneously transferred into deep eutectic solvent (DES) leachates. DESs offer tunable acidity,
Mingshi Wang, Enhui Xie, Aijun Lin, Leyun Wang, Yong Xiao   +4 more
doaj   +1 more source