Results 81 to 90 of about 621,380 (345)
Advanced Engineering Materials, EarlyView.Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley +1 more source
Molecular Dynamics Simulation of Biomolecular Systems
CHIMIA, 2001 The group for computer-aided chemistry at the ETH Zürich focuses its research on the development of methodology to simulate the behavior of biomolecular systems and the use of simulation techniques to analyze and understand biomolecular ...
Wilfred van Gunsteren +14 more
doaj
Electrophoresis of Janus Particles: a Molecular Dynamics simulation study
, 2016 In this work, we use Molecular Dynamics and Lattice-Boltzmann simulations to study the properties of charged Janus particles in an electric field. We show that for relatively small net charge and thick electrostatic diffuse layer mobilities of Janus ...
Lobaskin, Vladimir +2 more
core +1 more source
Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials
Advanced Engineering Materials, EarlyView.This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani +4 more
wiley +1 more source
Diffusion under confinement: hydrodynamic finite-size effects in simulation
, 2017 We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that the use of ...
Marry, Virginie +4 more
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Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review
Advanced Engineering Materials, EarlyView.Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang +8 more
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Advanced Engineering Materials, EarlyView.The share of technical thermoplastics is expected to grow further in the e‐mobility segment. In this study, a detailed temperature‐based tribological characterization of technical thermoplastics is performed. The tribological properties are discussed in terms of the dynamic mechanical properties of polymers at different ambient temperatures. A proof of
Harsha Raghuram +2 more
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Frontiers in Earth ScienceShale oil is stored in nanoscale shale reservoirs. To explore enhanced recovery, it is essential to characterize the flow of hydrocarbons in nanopores.
Xinmiao Huang +5 more
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Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics
Molecules, 2016 Chemoinformatics, due to its power in gathering information at the molecular level, has a wide array of important applications to biology, including fundamental biochemical studies and drug discovery and optimization.
Guanyu Wang
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Advanced Engineering Materials, EarlyView.Patient‐specific brain phantoms can replace animal trials, aid presurgical training, and enable in silico disease research on cerebrospinal fluid and ventricles. This study presents a method to create ventricular brain phantoms from three‐dimensional magnetic resonance images brain scans, resulting in durable, tunable, reproducible models that mimic ...
Kajal Chandraprakash Jain +3 more
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