Results 111 to 120 of about 8,826,528 (283)

Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes

Molecules, 2018
In combined quantum-mechanical/molecular-mechanical (QM/MM) dynamics simulations, the adaptive-partitioning (AP) schemes reclassify atoms on-the-fly as QM or MM in a smooth manner.
Adam W. Duster, Chun-Hung Wang, Hai Lin
doaj   +1 more source

Targeting the EpCAM‐AXL axis to overcome drug resistance in lung cancer

Molecular Oncology, EarlyView.
Lung cancer cells often evade therapy by hijacking signaling pathways. We reveal that cleaved EpCAM (sEpCAM) stabilizes the oncogenic protein AXL, driving NF‐κB and STAT3‐mediated chemoresistance. This EpCAM‐AXL axis identifies a high‐risk patient subset with poor prognosis.
Alexa Guerrero‐Alba, Mark Shacker, Timothy P. Fleming, Michael A. Smith, Ross M. Bremner, Narendra V. Sankpal   +5 more
wiley   +1 more source

Atomistic Insights into the Molecular Interactions of Rod and Cluster Shaped CdS for Photocatalytic Water Splitting

Molecules
Understanding the atomic-level behavior of photocatalysts under hydrated conditions is essential for improving hydrogen production efficiency. In this work, density functional theory calculations and classical all-atom molecular dynamics simulations were
Aliya Assilbekova, Irina Irgibaeva, Mirat Karibayev, Ayaulym Amankeldiyeva, Sergei Piskunov, Nurlan Almas, Galiya Baisalova, Anuar Aldongarov   +7 more
doaj   +1 more source

Engineering IL‐4 resistant proinflammatory human myeloid cells for cancer immunotherapy

Molecular Oncology, EarlyView.
We developed a scalable workflow to generate proinflammatory human myeloid cells. CRISPR/Cas9‐edited CD34+ hematopoietic stem and progenitor cells were expanded and differentiated with M‐CSF. Deletion of STAT6 or STAT6/NFKB1 enhanced macrophage proinflammatory gene expression and cytokine secretion in the presence of IL‐4 while maintaining antibody ...
Theresa Barberi, Alan D. Friedman
wiley   +1 more source

An outer membrane vesicle‐associated two‐track model for enterotoxigenic Bacteroides fragilis oncogenesis

Molecular Oncology, EarlyView.
Enterotoxigenic Bacteroides fragilis is a gut bacterium linked to bowel cancer. We propose that its toxin acts along two routes: at the cell surface, cutting the adhesion protein E‐cadherin and triggering inflammation; and inside the cell, delivered by bacterial vesicles, switching on NOD1 and cancer stem cell programs.
Kangchan Choi, Sang‐Hyeon Yoo, Ki‐Jong Rhee   +2 more
wiley   +1 more source

Optimizing photoactivation of PA‐mCherry for optical pooled CRISPR screens

FEBS Open Bio, EarlyView.
Photoactivatable PA‐mCherry finds widespread use to optically tag individual cells. However, confocal 405 nm UV laser‐scanning (normal scan) is much less efficient than widefield UV illumination, limiting the use of PA‐mCherry on confocal instruments. We remedy this limitation by reporting that rapid and repeated confocal scanning with a low‐intensity,
Sravasti Mukherjee, Giulia Zanetti, Bram van den Broek, Kees Jalink   +3 more
wiley   +1 more source

Electrosorption-Induced Deformation of Nanoporous Carbons: Solvation Pressure from Molecular Dynamics and Continuum Theory

Nanoporous carbons play an important role in different electrochemical applications, such as being utilized as electrodes in supercapacitors. Application of electric potential to a porous electrode in electrolyte solution stimulates the adsorption or ...
Huber, Patrick, Gor, Gennady Y., Fröba, Michael, Kolesnikov, Andrei L.   +3 more
core   +2 more sources

Exploring the effects of temperature and solvent polarity on the molecular structure, thermodynamic features, and photophysical properties of pyrazole: A DFT and TD-DFT approach

AIP Advances
This study explored how temperature and solvent polarity influence the structural, electronic, thermodynamic, and spectroscopic properties of pyrazole, a five-membered aromatic compound known for its biological activities.
Shallo Fekadu, Alemu Kebede Hordofa, Abebe Belay, Umer Sherefedin, Kebede Shenkute, Diriba Tsegaye, Fekadu Tolessa, Yeshanew Fikre   +7 more
doaj   +1 more source

Classical density functional theory to tackle solvation in molecular liquids

, 2015
27 pages, 7 figures, book chapter; IAS Series Vol. 28, 2015, Computational Trends in Solvation and Transport in Liquids, edited by Godehard Sutmann, Johannes Grotendorst, Gerhard Gompper, Dominik Marx ISBN 978-3-95806-030 ...
Jeanmairet, Guillaume, Levesque, Maximilien, Sergiievskyi, Volodymyr, Borgis, Daniel   +3 more
openaire   +2 more sources

Hyperactive ice‐binding proteins stabilize cell membranes and improve resistance to dehydration stress in Caenorhabditis elegans

FEBS Open Bio, EarlyView.
TisIBP8, a fungal‐derived hyperactive ice‐binding protein, helps Caenorhabditis elegans survive dehydration. It localizes near cell membranes, reduces cell damage, and helps maintain membrane structure during drying. These results suggest that ice‐binding proteins can protect cells from dehydration stress as well as freezing stress.
Daiki Shimose, Kotaro Ozaki, Ryohei Kuriyama, Yuka Ikemoto, Kazuhiro Mio, Yuji C. Sasaki, Tatsuya Arai, Sakae Tsuda, Yoichi Shinkai, Masahiro Kuramochi   +9 more
wiley   +1 more source