Results 41 to 50 of about 663,798 (288)

Special Collection: Computational Chemistry

ChemistryOpen, 2019
Chemists know well the value of an experimental or a theoretical result, but what is the value of a computational result? Simulation is neither theory nor experience, nor a mere calculation tool, but a genuine way of approaching reality that is ...
Prof. Dr. Miquel Solà, Prof. Dr. Frank De Proft, Prof. Dr. F. Matthias Bickelhaupt   +2 more
doaj   +1 more source

Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts

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, Qi Zhang, Chao Peng, Zhi Long, Guilin Zhuang, Denis Kramer, Sridhar Komarneni, Chunyi Zhi, Dongfeng Xue   +8 more
doaj   +1 more source

Aggressive prostate cancer is associated with pericyte dysfunction

Molecular Oncology, EarlyView.
Tumor‐produced TGF‐β drives pericyte dysfunction in prostate cancer. This dysfunction is characterized by downregulation of some canonical pericyte markers (i.e., DES, CSPG4, and ACTA2) while maintaining the expression of others (i.e., PDGFRB, NOTCH3, and RGS5).
Anabel Martinez‐Romero, Ane Martinez‐Larrinaga, Joaquim Grego‐Bessa, Saioa Garcia‐Longarte, Hielke van Splunder, Ianire Astobiza, Amaia Ercilla, Laura Bozal‐Basterra, Isabel Mendizabal, Pilar Villacampa, Arkaitz Carracedo, Mariona Graupera   +11 more
wiley   +1 more source

Theoretical study of the effect of coordination environment on the activity of metal macrocyclic complexes as electrocatalysts for oxygen reduction

iScience, 2022
Summary: Transition metal macrocyclic complexes are appealing catalysts for electrochemical oxygen reduction reaction (ORR). Here, we perform first-principles calculations to gain a comprehensive understanding on the structure-property relationship of ...
Ziqi Tian, Yuan Wang, Yanle Li, Ge Yao, Qiuju Zhang, Liang Chen   +5 more
doaj   +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., Goryntsev, D., Priesching, P., Starikov, A., Tap, F. A., Tvrdojevic, M., Vujanovic, M.   +6 more
core   +1 more source

Improving PARP inhibitor efficacy in bladder cancer without genetic BRCAness by combination with PLX51107

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, Anna L. Bartkowiak, Michael Rose, Nora Kolks, Patrick Petzsch, Vandana Solanki, Anne Stoffel, Bianca Faßbender, Leandra Lepping, Julka Volkamer, Karl Köhrer, Marc Seifert, Tokameh Mahmoudi, Tahlita C. M. Zuiverloon, Günter Niegisch, Michèle J. Hoffmann   +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  

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, Kerstin Huebner, Katharina Erlenbach‐Wuensch, Chuanpit Hampel, Daniela Thalheim, Adriana Vial‐Roehe, Bodee Nutho, Susanne Merkel, Arndt Hartmann, Pithi Chanvorachote, Regine Schneider‐Stock   +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, Md Masrul Huda, Neeraj Rai   +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, Chenoweth, Kimberly, Goddard, William A. III   +2 more
core   +1 more source