Results 41 to 50 of about 660,551 (319)
iScience, 2023 Summary: Oxygen redox electrocatalysis is the crucial electrode reaction among new-era energy sources. The prerequisite to rationally design an ideal electrocatalyst is accurately identifying the structure-activity relationship based on the so-called ...
Dantong Zhang +8 more
doaj +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.Clinical trials on PARP inhibitors in urothelial carcinoma (UC) showed limited efficacy and a lack of predictive biomarkers. We propose SLFN5, SLFN11, and OAS1 as UC‐specific response predictors. We suggest Talazoparib as the better PARP inhibitor for UC than Olaparib.
Jutta Schmitz +15 more
wiley +1 more source
Scattering resonances as viscosity limits [PDF]
, 2015 Using the method of complex scaling we show that scattering resonances of $ - \Delta + V $, $ V \in L^\infty_{\rm{c}} ( \mathbb R^n ) $, are limits of eigenvalues of $ - \Delta + V - i \epsilon x^2 $ as $ \epsilon \to 0+ $.
Zworski, Maciej
core
Electronic properties and applications of MXenes: a theoretical review
, 2017 Recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, so called MXenes, has brought new opportunity to materials science and technology.
Arai, Masao +4 more
core +1 more source
Implementation of the Semi Empirical Kinetic Soot Model within Chemistry Tabulation Framework for Efficient Emissions Predictions in Diesel Engines [PDF]
, 2019 Soot prediction for diesel engines is a very important aspect of internal combustion engine emissions research, especially nowadays with very strict emission norms. Computational Fluid Dynamics (CFD) is often used in this research and optimisation of CFD
Gavaises, M. +6 more
core +1 more source
Cytoplasmic p21 promotes stemness of colon cancer cells via activation of the NFκB pathway
Molecular Oncology, EarlyView.Cytoplasmic p21 promotes colorectal cancer stem cell (CSC) features by destabilizing the NFκB–IκB complex, activating NFκB signaling, and upregulating BCL‐xL and COX2. In contrast to nuclear p21, cytoplasmic p21 enhances spheroid formation and stemness transcription factor CD133.
Arnatchai Maiuthed +10 more
wiley +1 more source
Donor-Acceptor Conjugated Macrocycles with Polyradical Character and Global Aromaticity
iScience, 2020 Summary: Polyradical character and global aromaticity are fundamental concepts that govern the rational design of cyclic conjugated macromolecules for optoelectronic applications.
Md Abdus Sabuj +2 more
doaj +1 more source
Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey [PDF]
, 2009 With the goal of identifying alkyne-like reagents for use in click chemistry, but without Cu catalysts, we used B3LYP density function theory (DFT) to investigate the trends in activation barriers for the 1,3-dipolar cycloadditions of azides with various
Chenoweth, David +2 more
core +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