Coarse-grained simulation of molecular ordering in polylactic blends under uniaxial strain
Sign Up to like & getrecommendations! Published in 2020 at "Polymer"
DOI: 10.1016/j.polymer.2020.122232
Abstract: Abstract The coarse-grained model of polylactic acid (PLA) has been refined for applicability within an extended temperature range and used to investigate the mechanical and structural properties of uniaxially strained pure PLA and its blends… read more here.
Keywords: simulation molecular; pla; coarse; coarse grained ... See more keywords
Accurate and Ultrafast Simulation of Molecular Recognition and Assembly on Metal Surfaces in Four Dimensions.
Sign Up to like & getrecommendations! Published in 2023 at "ACS nano"
DOI: 10.1021/acsnano.2c10953
Abstract: Understanding molecular interactions with metal surfaces in high reliability is critical for the development of catalysts, sensors, and therapeutics. Obtaining accurate experimental data for a wide range of surfaces remains a critical bottleneck and quantum-mechanical… read more here.
Keywords: accurate ultrafast; simulation molecular; metal surfaces; ultrafast simulation ... See more keywords
Simulation of Molecular Dynamics of SARS-CoV-2 S-Protein in the Presence of Multiple Arbidol Molecules: Interactions and Binding Mode Insights
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DOI: 10.3390/v14010119
Abstract: In this work, we evaluated the antiviral activity of Arbidol (Umifenovir) against SARS-CoV-2 using a pseudoviral system with the glycoprotein S of the SARS-CoV-2 virus on its surface. In order to search for binding sites… read more here.
Keywords: cov protein; dynamics sars; molecular dynamics; simulation molecular ... See more keywords