Results 71 to 80 of about 15,544 (215)
Reliability and reproducibility checklist for molecular dynamics simulations
Communications Biology, 2023 We present a checklist to improve the reliability and reproducibility of molecular dynamics simulations and related methods.
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Arthritis Care &Research, EarlyView.Objective Mycophenolate mofetil (MMF) use in limited cutaneous systemic sclerosis (lcSSc) is relatively uncommon because of the lower fibrotic burden and the predominance of vascular complications. In vitro observations and clinical data from transplanted patients suggest a protective effect of MMF on endothelial function.
Enrico De Lorenzis +77 more
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Planar Solid‐State Nanopores Toward Scalable Nanofluidic Integration Based on CMOS Technology
Advanced Engineering Materials, EarlyView.We present a scalable silicon‐based fabrication strategy for planar solid‐state nanopores to enable their integration with complex nanofluidic systems. Prototype devices demonstrate normal voltage‐current characteristics, good noise performance, and appreciable streaming currents. Our CMOS‐compatible fabrication process offers precise geometric control
Ngan Hoang Pham +7 more
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Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations
Nano-Micro Letters, 2018 Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to
Zheng Bo +5 more
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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 +2 more
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Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones
Advanced Engineering Materials, EarlyView.A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell +3 more
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Convergence and equilibrium in molecular dynamics simulations
Communications ChemistryMolecular dynamics is a powerful tool that has been long used for the simulation of biomolecules. It complements experiments, by providing detailed information about individual atomic motions.
Franco Ormeño, Ignacio J. General
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Advanced Engineering Materials, EarlyView.The wettability of aluminum droplets (Al) on different copper substrates (Cu), where liquid Al spreads on solid Cu surfaces to form a liquid–solid interface, is studied numerically and experimentally. The experimental and numerical results show good agreement in the fast‐spreading regime.
Shan Lyu +8 more
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HeliyonWarfarin is a cardiovascular drug, used to treat or inhibit the coagulation of the blood. In this paper, we have studied the interaction of lysozyme with warfarin using several experimental (fluorescence, UV–visible and circular dichroism spectroscopies)
Mohd Sajid Ali +3 more
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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 +6 more
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