Results 61 to 70 of about 365,947 (287)

Application of Chemical Graph Theory for Automated Mechanism Generation [PDF]

Journal of Chemical Information and Computer Sciences, 2002
We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs). These
Artur, Ratkiewicz, Thanh N, Truong
openaire   +2 more sources

Building Blocks of Topological Quantum Chemistry: Elementary Band Representations

, 2018
The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of "elementary" band ...
Aroyo, M. I., Bernevig, B. Andrei, Bradlyn, Barry, Cano, Jennifer, Elcoro, L., Felser, C., Vergniory, M. G., Wang, Zhijun   +7 more
core   +2 more sources

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, Daniel Samaga, Katharina Gehr, Benedek Dankó, Mohamed Schumann, Guido Drexler, Ahmed Alnatsha, Georg Beyer, Ujjwal Mahajan, Martin Selmansberger, Julia Mayerle, Claus Belka, Horst Zitzelsberger, Kirsten Lauber   +13 more
wiley   +1 more source

Structural Analysis and Topological Characterization of Sudoku Nanosheet

Journal of Mathematics, 2022
The physical and biological properties of chemical compounds are modelled using chemical graph theory. The geometric structure of chemical compounds can be modelled using a variety of topological indices derived from graph theory. The chemical structures,
Shahid Zaman, Mehwish Jalani, Asad Ullah, Ghulamullah Saeedi   +3 more
doaj   +1 more source

Topological quantum chemistry

, 2017
The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material databases, only ...
Aroyo, M. I., Bernevig, B. Andrei, Bradlyn, Barry, Cano, Jennifer, Elcoro, L., Felser, C., Vergniory, M. G., Wang, Zhijun   +7 more
core   +2 more sources

Correlation of the differential expression of PIK3R1 and its spliced variant, p55α, in pan‐cancer

Molecular Oncology, EarlyView.
PIK3R1 undergoes alternative splicing to generate the isoforms, p85α and p55α. By combining large patient datasets with laboratory experiments, we show that PIK3R1 spliced variants shape cancer behavior. While tumors lose the protective p85α isoform, p55α is overexpressed, changes linked to poorer survival and more pronounced in African American ...
Ishita Gupta, Yang Song, Madeleine Ndahayo, Anirudh Saxena, Theresa Guo, Dylan Z. Kelley, Jessica Gore, Andrew Hennigan, Alexa Anderson, John C. Papadimitriou, Daria A. Gaykalova   +10 more
wiley   +1 more source

Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures

Molecules, 2017
Graph theory is used for modeling, designing, analysis and understanding chemical structures or chemical networks and their properties. The molecular graph is a graph consisting of atoms called vertices and the chemical bond between atoms called edges ...
Wei Gao, Muhammad Kamran Siddiqui, Muhammad Naeem, Najma Abdul Rehman   +3 more
doaj   +1 more source

Cyclic connectivity index of bipolar fuzzy incidence graph

Open Chemistry, 2022
In the performance characterization of chemical molecular structures, several uncertain properties are often encountered, and fuzzy theory is precisely the tool to characterize these uncertainties.
Lu Juanjuan, Zhu Linli, Gao Wei
doaj   +1 more source

Circular RNA expression landscapes in myelodysplastic neoplasms: Associations with mutational signatures and disease progression

Molecular Oncology, EarlyView.
In this explorative study, the abundance of circular RNA molecules in bone marrow stem cells was found to be elevated in patients with high‐risk myelodysplastic neoplasms, and to be associated with an increased risk of progression to acute myeloid leukemia.
Eileen Wedge, Morten Tulstrup, Gabriele Todisco, Pedro Moura, Christophe Côme, Jakob Werner Hansen, Jakob Schmidt Jespersen, Balthasar Schlotmann, Maria Creignou, Mette Dahl, Claudia Schöllkopf, Klas Raaschou‐Jensen, Krister Wennerberg, Bo Porse, Joachim Weischenfeldt, Eva Hellström‐Lindberg, Lasse Sommer Kristensen, Kirsten Grønbæk   +17 more
wiley   +1 more source

Identification of serum protein biomarkers for pre‐cancerous lesions associated with pancreatic ductal adenocarcinoma

Molecular Oncology, EarlyView.
This work identified serum proteins associated with pancreatic epithelial neoplasms (PanINs) and early‐stage PDAC. Proteomics screens assessed genetically engineered mice with abundant PanINs, KPC mice (Lox‐STOP‐Lox‐KrasG12D/+ Lox‐STOP‐Lox‐Trp53R172H/+ Pdx1‐Cre) before PDAC development and also early‐stage PDAC patients (n = 31), compared to benign ...
Hannah Mearns, Jaclyn S. Long, Sergio Lilla, Kelly Hodge, Marcus J. G. W. Ladds, Colin Nixon, Paula Fernández‐Palanca, Sara Zanivan, Pilar Acedo, Stephen P. Pereira, Kevin M. Ryan   +10 more
wiley   +1 more source