Results 41 to 50 of about 649,054 (286)
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
Computational characterization and prediction of metal-organic framework properties [PDF]
, 2015 In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at ...
Coudert, François-Xavier +1 more
core +1 more source
Molecular Oncology, EarlyView.A‐to‐I editing of miRNAs, particularly miR‐200b‐3p, contributes to HGSOC progression by enhancing cancer cell proliferation, migration and 3D growth. The edited form is linked to poorer patient survival and the identification of novel molecular targets.
Magdalena Niemira +14 more
wiley +1 more source
The density matrix renormalization group for ab initio quantum chemistry [PDF]
, 2014 During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full ...
Van Neck, Dimitri, Wouters, Sebastian
core +2 more sources
A bioinformatics screen identifies TCF19 as an aggressiveness‐sustaining gene in prostate cancer
Molecular Oncology, EarlyView.Gene expression meta‐analysis in multiple prostate cancer patient cohorts identifies Transcription factor 19 (TCF19) as an aggressiveness‐sustaining gene with prognostic potential. TCF19 is a gene repressed by androgen signaling that sustains core cancer‐related processes such as vascular permeability or tumor growth and metastasis.
Amaia Ercilla +15 more
wiley +1 more source
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology. [PDF]
, 2015 BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents.
Baitaluk, Michael +5 more
core +1 more source
Molecular Oncology, EarlyView.Using multi‐omic characterization, we aimed to identify key regulators specific to squamous cell lung carcinoma (SqCC). SqCC‐specific differentially expressed genes were integrated with metabolics data. High expression of the creatine transporter SLC6A8, along with elevated creatine levels, appeared to be a distinct metabolic feature of SqCC.
Johan Staaf +10 more
wiley +1 more source
Solving Vertical Transport and Chemistry in Air Pollution Models. [PDF]
, 2000 For the time integration of stiff transport-chemistry problems from air pollution modelling, standard ODE solvers are not feasible due to the large number of species and the 3D nature.
Berkvens, P.J.F. +4 more
core +4 more sources
A synthetic benzoxazine dimer derivative targets c‐Myc to inhibit colorectal cancer progression
Molecular Oncology, EarlyView.Benzoxazine dimer derivatives bind to the bHLH‐LZ region of c‐Myc, disrupting c‐Myc/MAX complexes, which are evaluated from SAR analysis. This increases ubiquitination and reduces cellular c‐Myc. Impairing DNA repair mechanisms is shown through proteomic analysis.
Nicharat Sriratanasak +8 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