Results 51 to 60 of about 1,994,057 (402)

Molecular Dynamics Simulation of Diffusion and Electrical Conductivity in Montmorillonite Interlayers

, 2016
The diffusion of water and ions in the interlayer region of smectite clay minerals represents a direct probe of the type and strength of clay–fluid interactions.
J. Greathouse, R. Cygan, J. Fredrich, G. Jerauld   +3 more
semanticscholar   +1 more source

Detection rate for ESR1 mutations is higher in circulating‐tumor‐cell‐derived genomic DNA than in paired plasma cell‐free DNA samples as revealed by ddPCR

Molecular Oncology, EarlyView.
Analysis of ESR1 mutations in plasma cell‐free DNA (cfDNA) is highly important for the selection of treatment in patients with breast cancer. Using multiplex‐ddPCR and identical blood draws, we investigated whether circulating tumor cells (CTCs) and cfDNA provide similar or complementary information for ESR1 mutations.
Stavroula Smilkou, Aliki Ntzifa, Victoria Tserpeli, Ioanna Balgkouranidou, Alkistis Papatheodoridi, Evangelia Razis, Helena Linardou, Christos Papadimitriou, Amanda Psyrri, Flora Zagouri, Stylianos Kakolyris, Evi Lianidou   +11 more
wiley   +1 more source

Quinoline- and Isoindoline-Integrated Polycyclic Compounds as Antioxidant, and Antidiabetic Agents Targeting the Dual Inhibition of α-Glycosidase and α-Amylase Enzymes

Pharmaceuticals, 2023
Novel analogs of quinoline and isoindoline containing various heterocycles, such as tetrazole, triazole, pyrazole, and pyridine, were synthesized and characterized using FT-IR, NMR, and mass spectroscopy, and their antioxidant and antidiabetic activities
Mohammed Al-Ghorbani, Osama Alharbi, Abdel-Basit Al-Odayni, Naaser A. Y. Abduh   +3 more
doaj   +1 more source

Efficient Equilibration of Hard Spheres with Newtonian Event Chains

, 2019
An important task in the simulation of hard spheres and other hard particles is structure prediction via equilibration. Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of sound.
Engel, Michael, Klement, Marco
core   +1 more source

A large‐scale retrospective study in metastatic breast cancer patients using circulating tumour DNA and machine learning to predict treatment outcome and progression‐free survival

Molecular Oncology, EarlyView.
There is an unmet need in metastatic breast cancer patients to monitor therapy response in real time. In this study, we show how a noninvasive and affordable strategy based on sequencing of plasma samples with longitudinal tracking of tumour fraction paired with a statistical model provides valuable information on treatment response in advance of the ...
Emma J. Beddowes, Mario Ortega Duran, Solon Karapanagiotis, Alistair Martin, Meiling Gao, Riccardo Masina, Ramona Woitek, James Tanner, Fleur Tippin, Justine Kane, Jonathan Lay, Anja Brouwer, Stephen‐John Sammut, Suet‐Feung Chin, Davina Gale, Dana W. Y. Tsui, Sarah‐Jane Dawson, Nitzan Rosenfeld, Maurizio Callari, Oscar M. Rueda, Carlos Caldas   +20 more
wiley   +1 more source

Molecular dynamics simulation of the early stages of self-interstitial clustering in silicon [PDF]

, 2016
Producción CientíficaWe have studied the early stages of self-interstitial clustering in silicon using molecular dynamics simulation techniques. We have generated silicon samples of over 200,000 atoms where we introduced a 0.5% extra concentration of ...
Aboy Cebrián, María, López Martín, Pedro, Marqués Cuesta, Luis Alberto, Pelaz Montes, María Lourdes, Santos Tejido, Iván   +4 more
core   +2 more sources

Molecular dynamics simulations of a helicase [PDF]

Proteins: 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.
Tim M. Watson, Jonathan D. Hirst, Katherine Cox, Panos Soultanas   +3 more
openaire   +3 more sources

Beyond digital twins: the role of foundation models in enhancing the interpretability of multiomics modalities in precision medicine

FEBS Open Bio, EarlyView.
This review highlights how foundation models enhance predictive healthcare by integrating advanced digital twin modeling with multiomics and biomedical data. This approach supports disease management, risk assessment, and personalized medicine, with the goal of optimizing health outcomes through adaptive, interpretable digital simulations, accessible ...
Sakhaa Alsaedi, Xin Gao, Takashi Gojobori   +2 more
wiley   +1 more source

Aging‐Driven Blood–Brain Barrier Dysfunction and Its Impact on CNS Cancer Susceptibility: A Comprehensive Narrative Review

Aging and Cancer, EarlyView.
Aging weakens the blood–brain barrier (BBB), increasing susceptibility to CNS cancers and complicating treatment. This review examines BBB deterioration, its impact on drug delivery, and potential interventions like targeting neuroinflammation and advanced therapies.
Quang La, Aiman Baloch, David F. Lo
wiley   +1 more source

Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical [PDF]

, 2000
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a system at constant total energy, linear and angular momenta.
arxiv   +1 more source