Results 81 to 90 of about 220,384 (307)
Molecular Oncology, EarlyView.Tumors contain diverse cellular states whose behavior is shaped by context‐dependent gene coordination. By comparing gene–gene relationships across biological contexts, we identify adaptive transcriptional modules that reorganize into distinct vulnerability axes.
Brian Nelson +9 more
wiley +1 more source
Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)
, 2019 Many molecular simulation force fields represent the charge distributions of molecules with atom-centered partial charges, so simulations with these force fields require that partial charges be assigned to the molecules of interest.
David, Mobley +6 more
core +1 more source
CCDC80 suppresses high‐grade serous ovarian cancer migration via negative regulation of B7‐H3
Molecular Oncology, EarlyView.PAX8 is a lineage‐specific master regulator of transcription in high‐grade serous ovarian cancer (HGSC) progression. We show for the first time that PAX8 facilitates proliferation and metastasis by repressing the cell autonomous tumor suppressor CCDC80 and inducing B7‐H3 expression.
Aya Saleh +12 more
wiley +1 more source
Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal
Acta Crystallographica Section E: Crystallographic Communications, 2020 A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aH-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction.
Muhamad Fikri Zaini +3 more
doaj +1 more source
Hijacking emergency granulopoiesis: Neutrophil ontogeny and reprogramming in cancer
Molecular Oncology, EarlyView.Neutrophils are highly plastic innate immune cells; their functions in cancer extend beyond the tumour microenvironment. This Review summarises current understanding of neutrophil maturation and heterogeneity and highlights tumour‐induced granulopoiesis as a systemic programme that expands immature, immunosuppressive neutrophils via tumour‐derived ...
Gabriela Marinescu, Yi Feng
wiley +1 more source
Interpreting the effects of DNA polymerase variants at the structural level
Molecular Oncology, EarlyView.Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi +7 more
wiley +1 more source
Symmetry breaking and electrostatic attraction between two identical surfaces
, 2009 This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
Chang, HC +2 more
core
Long-range electrostatic effects are fundamental for describing chemical reactivity in the condensed phase. Here, we present the methodology of an efficient quantum mechanical/molecular mechanical (QM/MM) model in periodic boundary conditions (PBC ...
Simone, Bonfrate +2 more
core +1 more source
Molecular Oncology, EarlyView.Patient‐derived organoids (PDOs) from pancreatic, colorectal, and gastric cancers were used to evaluate standard and experimental therapies. Incorporating cancer‐associated fibroblasts (CAFs) into organoid cultures improved patient therapy outcome prediction.
Marcin Grochowski +12 more
wiley +1 more source
Molecular Potential Energies from Experimental Electric Field and Electrostatic Potential at Nuclei
, 2019 In this paper, the molecular electrostatic potential energy V is first estimated from the electric field generated by an experimental electron density. Once the high resolution X-ray diffraction data are fitted against the Hansen–Coppens multipole model,
Nour-Eddine Ghermani +1 more
core +1 more source