Results 31 to 40 of about 672,138 (280)

Educational Computational Chemistry for In-Service Chemistry Teachers: A Data Mining Approach to E-Learning Environment Redesign

Education Sciences, 2023
The use of technology in education has experienced significant growth in recent years. In this regard, computational chemistry is considered a dynamic element due to the constant advances in computational methods in chemistry, making it an emerging ...
José Hernández-Ramos, Lizethly Cáceres-Jensen, Jorge Rodríguez-Becerra   +2 more
doaj   +1 more source

Dammarenediol II enhances etoposide‐induced apoptosis by targeting O‐GlcNAc transferase and Akt/GSK3β/mTOR signaling in liver cancer

Molecular Oncology, EarlyView.
Etoposide induces DNA damage, activating p53‐dependent apoptosis via caspase‐3/7, which cleaves PARP1. Dammarenediol II enhances this apoptotic pathway by suppressing O‐GlcNAc transferase activity, further decreasing O‐GlcNAcylation. The reduction in O‐GlcNAc levels boosts p53‐driven apoptosis and influences the Akt/GSK3β/mTOR signaling pathway ...
Jaehoon Lee, Byung‐Cheol Han, Gi‐Bang Koo, Jihye Park, Mijin Kwon, Young Bin Park, Jae‐Mun Choi, Seung‐Ho Lee, Sangho Roh   +8 more
wiley   +1 more source

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

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

Genetic attenuation of ALDH1A1 increases metastatic potential and aggressiveness in colorectal cancer

Molecular Oncology, EarlyView.
Aldehyde dehydrogenase 1A1 (ALDH1A1) is a cancer stem cell marker in several malignancies. We established a novel epithelial cell line from rectal adenocarcinoma with unique overexpression of this enzyme. Genetic attenuation of ALDH1A1 led to increased invasive capacity and metastatic potential, the inhibition of proliferation activity, and ultimately ...
Martina Poturnajova, Zuzana Kozovska, Ondrej Pos, Kristina Pavlov, Sachin Gulati, Peter Makovicky, Kristina Jakic, Monika Burikova, Eva Sedlackova, Barbora Svitkova, Silvia Tyciakova, Vojtech Bystry, Nicolas Blavet, Boris Tichy, Matej Hrnciar, Jaroslav Budis, Miroslav Tomas, Peter Dubovan, Georgina Kolnikova, Veronika Repaska, Nikoleta Mojzesova, Eva Zomborska, Daniel Pindak, Michal Mego, Tomas Szemes, Miroslava Matuskova   +25 more
wiley   +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

Transuranic Computational Chemistry

Chemistry – A European Journal, 2017
AbstractRecent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems.
openaire   +3 more sources

Network divergence analysis identifies adaptive gene modules and two orthogonal vulnerability axes in pancreatic cancer

Molecular Oncology, EarlyView.
Tumors contain diverse cellular states whose behavior is shaped by context‐dependent gene coordination. By comparing gene–gene relationships across biological contexts, we identify adaptive transcriptional modules that reorganize into distinct vulnerability axes.
Brian Nelson, Lyanne Delgado‐Coka, Natalia Marchenko, Luisa F. Escobar‐Hoyos, Kenneth R. Shroyer, Alisa Yurovsky, Trey Ideker, Gábor Balázsi, Thomas MacCarthy, Scott Powers   +9 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, Coester, Coester, Crawford, D.J. Dean, Dean, Dean, G. Hagen, Guardiola, Hagen, Heisenberg, Helgaker, Hjorth-Jensen, Id Betan, J.R. Gour, K. Kowalski, Kowalski, Kowalski, Kowalski, Kowalski, Kucharski, Kümmel, M. Hjorth-Jensen, M. Włoch, Michel, Monkhorst, Navrátil, Navrátil, Navrátil, P. Piecuch, Paldus, Piecuch, Piecuch, Piecuch, Piecuch, Pieper, Stanton, T. Papenbrock, Čížek, Čížek   +39 more
core   +1 more source

Computational Chemistry for Chemistry Educators

The Journal of Computational Science Education, 2010
In this paper we describe an ongoing project where the goal is to develop competence and confidence among chemistry faculty so they are able to utilize computational chemistry as an effective teaching tool. Advances in hardware and software have made research-grade tools readily available to the academic community.
Shawn C. Sendlinger, Clyde R. Metz
openaire   +2 more sources