Results 41 to 50 of about 321,840 (265)

Exploring the efficiency of caprylic acid and quaternary ammonium salt-based deep eutectic solvents for separation of CO2 and H2S from gas mixtures using molecular dynamics simulations and COSMO-RS

open access: yesChemical Engineering Journal Advances
In the present study, quaternary ammonium salts (QAS) and caprylic acid based deep eutectic solvents (DES) were employed for the separation of CO2 and H2S from natural gas (NG).
Samaneh Barani Pour   +5 more
doaj   +1 more source

Understanding the diversity of the metal-organic framework ecosystem

open access: yesNature Communications, 2020
At present there are databases with over 500,000 predicted or synthesized MOF structures, yet a method to establish whether a new material adds new information does not exist.
Seyed Mohamad Moosavi   +8 more
doaj   +1 more source

Bias free multiobjective active learning for materials design and discovery

open access: yesNature Communications, 2021
Identifying optimal materials in multiobjective optimization problems represents a challenge for new materials design approaches. Here the authors develop an active-learning algorithm to optimize the Pareto-optimal solutions successfully applied to the ...
Kevin Maik Jablonka   +4 more
doaj   +1 more source

Developmental programmes drive cellular plasticity, disease progression and therapy resistance in lung adenocarcinoma

open access: yesMolecular Oncology, EarlyView.
This study shows that lung adenocarcinomas exploit developmental branching morphogenesis to acquire a therapy resistant basal‐like tumour cell state. This process was found to be regulated by combined TP53 loss‐of‐function and type‐I interferon signalling, identifying a novel axis for biomarker and therapeutic target discovery.
Kamila J Bienkowska   +13 more
wiley   +1 more source

Molecular dynamics simulations of a helicase [PDF]

open access: yesProteins: Structure, Function, and Bioinformatics, 2003
AbstractHelicases are ubiquitous enzymes involved in nucleic acid metabolism. The PcrA DNA helicase is an essential bacterial protein involved in rolling circle plasmid replication and DNA repair. Recent crystal structures of PcrA bound to DNA indicate that a flexible loop mediates a functionally important rigid‐body‐domain rotation.
Katherine, Cox   +3 more
openaire   +2 more sources

MITF maintains genome stability in nonmelanocyte lineages

open access: yesMolecular Oncology, EarlyView.
MITF is essential for melanocyte survival and acts as an oncogene in 10%–20% of melanomas. We show that MITF depletion causes genome instability in nonmelanocytic cells, leading to LATS2‐mediated P53 activation, cell cycle arrest, and apoptosis. This study highlights the role of MITF as a genome maintenance factor beyond the melanocyte lineage. Created
Drifa H. Gudmundsdottir   +13 more
wiley   +1 more source

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

open access: yesMolecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka   +9 more
wiley   +1 more source

Umbrella Refinement of Ensembles—An Alternative View of Ensemble Optimization

open access: yesMolecules
The elucidation of protein dynamics, especially in the context of intrinsically disordered proteins, is challenging and requires cooperation between experimental studies and computational analysis.
Johannes Stöckelmaier   +2 more
doaj   +1 more source

In vitro and in silico modelling of ROS1‐positive non‐small cell lung cancer reveals fusion‐dependent tyrosine kinase inhibitor responses

open access: yesMolecular Oncology, EarlyView.
Drug resistance limits treatment success in a subset of lung cancers driven by ROS1 gene alterations. Using patient‐derived cells and computer simulations, we studied three key mutations and how they affect five targeted drugs. The mutations reduced drug effectiveness in different ways by altering protein structure and behavior.
Farhan Ul Haq   +8 more
wiley   +1 more source

Graphenyldiene: A new sp2-graphene-like nanosheet

open access: yesCarbon Trends
The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications.
José A.S. Laranjeira   +3 more
doaj   +1 more source

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