Results 71 to 80 of about 336,307 (265)

Dynamics of riboswitches: Molecular simulations [PDF]

Biochimica et Biophysica Acta (BBA) - Gene Regulatory Mechanisms, 2014
Riboswitch RNAs play key roles in bacterial metabolism and represent a promising new class of antibiotic targets for treatment of infectious disease. While many studies of riboswitches have been performed, the exact mechanism of riboswitch operation is still not fully understood at the atomistic level of detail.
openaire   +2 more sources

Re‐Purposing Sapropterin (Kuvan) for ACTA2‐Related Multisystemic Smooth Muscle Dysfunction Syndrome: A Translational Mechanistic and First‐In‐Human Therapeutic Report

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Multisystemic smooth muscle dysfunction syndrome (MSMDS) is an ultra‐rare, ACTA2‐related disorder characterized by severe cerebrovascular disease, aortic aneurysms, and smooth muscle dysfunction. Using molecular dynamics simulations and in silico drug screening, we identified that sapropterin dihydrochloride (Kuvan) is a candidate capable of ...
Moran Hausman‐Kedem, Noa Bielopolski, Vijai Krishnan, Shane Wald‐Altman, Shelly I Shrian, Omer Bar‐Yosef, Livia Kapusta, Claire Shamber, Patricia L. Musolino, Miguel Weil   +9 more
wiley   +1 more source

Molecular Dynamisc Simulation of Polyelectrolites

Procedia Chemistry, 2009
AbstractWe carried out simulations of a polymer chain using molecular dynamics algorythm. As a model we used a three-dimensional set monomers (electrically charged material points) connected with its nearest neighbours by harmonic potential. Additionally all pairs of segments interacts by the Lennard-Jones (LJ) and Coulomb forces.
Barbasz, Jakub, Cieśla, Michał
openaire   +2 more sources

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Nature Communications
Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among
Nency P. Domingues, Miriam J. Pougin, Yutao Li, Elias Moubarak, Xin Jin, F. Pelin Uran, Andres Ortega-Guerrero, Christopher P. Ireland, Pascal Schouwink, Christian Schürmann, Jordi Espín, Emad Oveisi, Fatmah Mish Ebrahim, Wendy Lee Queen, Berend Smit   +14 more
doaj   +1 more source

Molecular structures and optical properties of Schiff bases derived from pyrrole alkyl ketones and 1-aminophethalazine: DFT calculations

Results in Chemistry
The density functional theory (DFT) method at the B3LYP/6-311++G (2d, 2p) level was used to compute the optimized structures of 1-aminophethalazine (I) derived Schiff bases of pyrrole alkyl ketones (II).
Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Jaber Jahanbin Sardroodi   +2 more
doaj   +1 more source

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

Molecular insights into drug–deep eutectic solvent systems for flavone extraction using MD and COSMO-RS

Results in Engineering
The pharmaceutical industry's growing interest in antioxidant compounds leads to a growing demand for innovative and efficient separation techniques. Recently, deep eutectic solvents have been at the forefront of developing novel extraction methods.
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Mohammad Sadegh Avestan   +3 more
doaj   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source