Results 161 to 170 of about 184,697 (198)

Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study

open access: yesAdvanced Theory and Simulations, EarlyView.
The ΔRMSF$\Delta {\rm RMSF}$ analysis reveals significant flexibility differences between free NS3 and the NS2B/NS3 complex, with notable deviations in specific regions. Key residues driving NS2B binding are identified, and the protonation state of catalytic serine affects oxyanion hole formation.
Jurica Novak   +2 more
wiley   +1 more source

Wave Propagation Approaches for Design Optimization of Asymmetric Double‐Layer Gold Gratings: Logic‐ and Learning‐Based Perspectives

open access: yesAdvanced Theory and Simulations, EarlyView.
This study presents a wave propagation‐based optimization strategy for asymmetric double‐layer Au gratings to improve infrared polarization selectivity. A logic‐based method efficiently determines single‐wavelength structures through analytical modeling, while a learning‐based approach utilizing an explainable neural network enables broadband ...
Ryuna Kang   +4 more
wiley   +1 more source

Assessment and Comparative Study of Free and Commercial Numerical Software Packages for Lithium‐Ion Battery Modeling

open access: yesAdvanced Theory and Simulations, EarlyView.
This study evaluates the simulation capabilities of lithium‐ion battery (LIB) electrochemical simulation software packages. The benchmark simulation results reveal the impacts of parameter sensitivity to solver performance and stability. The guidelines to troubleshooting common solver failures at high current rates lowers the steep learning curve to ...
Kenneth C. Nwanoro   +2 more
wiley   +1 more source

Role of the Setae in an Ectoparasitic Seal Louse in Reducing Surface Drag: Numerical Modeling Approach

open access: yesAdvanced Theory and Simulations, EarlyView.
The seal louse Echinophthirius horridus has uniquely shaped setae that may reduce drag during its host's dives. Using numerical simulations, this study demonstrates that their natural inclination promotes vortex formation, minimizing friction and energy loss. These findings provide insights into biological surface adaptations and may inspire the design
Anika Preuss   +3 more
wiley   +1 more source

Fibronectin Fibers Progressively Lose Their Tension in Invasive Human Breast Carcinoma while Being Tensed in DCIS and Healthy Breast Tissue

open access: yesAdvanced Science, EarlyView.
Extracellular matrix remodeling is crucial in cancer progression. Using a peptide to probe the tension of ECM fibers, it was found that Fibronectin fibers gradually lose tension as human breast carcinoma progresses, while their tension is maintained in ductal carcinoma in situ (DCIS), the non‐invasive precursor of breast cancer. This loss of tension is
Arnaud Miéville   +6 more
wiley   +1 more source

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