Results 51 to 60 of about 611,383 (325)
Computational Chemistry Approach to Space Chemistry [PDF]
Symposium - International Astronomical Union, 1992 This review paper presents the results of state of the art Quantum Chemistry calculations in the field of Astrochemistry. It provides selected examples to illustrate the possible contribution of molecular orbital theories to solving a number of problems of astrophysical interest ranging from identification of new molecules to IR emission analysis and ...
openaire +2 more sources
Molecular Oncology, EarlyView.This article advocates integrating temporal dynamics into cancer research. Rather than relying on static snapshots, researchers should increasingly consider adopting dynamic methods—such as live imaging, temporal omics, and liquid biopsies—to track how tumors evolve over time.
Gautier Follain +3 more
wiley +1 more source
Molecular Oncology, EarlyView.This study develops a semi‐supervised classifier integrating multi‐genomic data (1404 training/5893 validation samples) to improve homologous recombination deficiency (HRD) detection in breast cancer. Our method demonstrates prognostic value and predicts chemotherapy/PARP inhibitor sensitivity in HRD+ tumours.
Rong Zhu +12 more
wiley +1 more source
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
Complexity reduction of astrochemical networks
, 2012 We present a new computational scheme aimed at reducing the complexity of the chemical networks in astrophysical models, one which is shown to markedly improve their computational efficiency.
E. Merlin +19 more
core +1 more source
Landscape of BRAF transcript variants in human cancer
Molecular Oncology, EarlyView.We investigate the annotation of BRAF variants, focusing on protein‐coding BRAF‐220 (formerly BRAF‐reference) and BRAF‐204 (BRAF‐X1). The IsoWorm pipeline allows us to quantify these variants in human cancer, starting from RNA‐sequencing data. BRAF‐204 is more abundant than BRAF‐220 and impacts patient survival.
Maurizio S. Podda +5 more
wiley +1 more source
Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry
, 2004 We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model ...
Bartlett +39 more
core +1 more source
TRPM8 levels determine tumor vulnerability to channel agonists
Molecular Oncology, EarlyView.TRPM8 is a Ca2+ permissive channel. Regardless of the amount of its transcript, high levels of TRPM8 protein mark different tumors, including prostate, breast, colorectal, and lung carcinomas. Targeting TRPM8 with channel agonists stimulates inward calcium currents followed by emptying of cytosolic Ca2+ stores in cancer cells.
Alessandro Alaimo +18 more
wiley +1 more source
Computational Insights into Industrial Chemistry
Computation, 2020 This brief Editorial is dedicated to announcing the Special Issue “Computational Insights into Industrial Chemistry”. The Special Issue covers the most recent progress in the rapidly growing field of computational chemistry, and the application of ...
Alexander S. Novikov
doaj +1 more source
Computational solution of chemistry problems [PDF]
AB initio quantum chemical techniques have been used to investigate weakly bound complexes of H2O and SO2. An energy gradient program was used to locate stable structures for the H2O, SO2 complexes, and SCF calculations were carried out to determine the ...
Ake, Robert L.
core +1 more source