Results 81 to 90 of about 602,983 (281)
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
doaj +1 more source
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
wiley +1 more source
Molecular Dynamics Simulation of High Density DNA Arrays
Computation, 2018 Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural ...
Rudolf Podgornik +2 more
doaj +1 more source
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
wiley +1 more source
Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit
, 2010 Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource.
Ge, W +6 more
core +1 more source
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
wiley +1 more source
Molecular mode-coupling theory for supercooled liquids: Application to water
, 1999 We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition.
A. Latz +26 more
core +1 more source
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
wiley +1 more source
Molecular Components and Molecular Modelling for Asphalt: A Review
Advanced Physics ResearchAsphalt is a complex, heterogeneous organic mixture increasingly used in modern pavement. With the rising traffic load and sustainable strategies, developing high‐performance asphalt materials becomes crucial, which relies on the understanding of the ...
Zhijin Wang +4 more
doaj +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 +5 more
wiley +1 more source