A computational model for molecular interactions between curved slender fibers undergoing large 3D deformations with a focus on electrostatic, van der Waals, and repulsive steric forces
Sign Up to like & getrecommendations! Published in 2020 at "International Journal for Numerical Methods in Engineering"
DOI: 10.1002/nme.6309
Abstract: This contribution proposes the first three‐dimensional (3D) beam‐beam interaction model for molecular interactions between curved slender fibers undergoing large deformations. While the general model is not restricted to a specific beam formulation, in the present… read more here.
Keywords: beam; slender fibers; interaction; section ... See more keywords
Emerging value of the viroid model in molecular biology and beyond.
Sign Up to like & getrecommendations! Published in 2022 at "Virus research"
DOI: 10.1016/j.virusres.2022.198730
Abstract: Viroids are single-stranded circular noncoding RNAs that infect plants. Research in the past five decades has deciphered the viroid genome structures, viroid replication cycles, numerous host factors for viroid infection, viroid motifs for intracellular and… read more here.
Keywords: value viroid; viroid model; research; biology ... See more keywords
Imidazolium- and Pyrrolidinium-Based Ionic Liquids as Cocatalysts for CO2 Electroreduction in Model Molecular Electrocatalysis
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c07556
Abstract: The structure effect on the role of different ionic liquids (ILs) as a simultaneous supporting electrolyte and cocatalyst for CO2 electroreduction in the presence of a model molecular catalyst [Re(... read more here.
Keywords: co2 electroreduction; ionic liquids; model molecular; imidazolium pyrrolidinium ... See more keywords
A General Illumination Model for Molecular Visualization
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DOI: 10.1111/cgf.13426
Abstract: Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom‐based representations are the Space‐filling, the… read more here.
Keywords: model molecular; illumination; general illumination; visualization ... See more keywords
On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena
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DOI: 10.3390/membranes12111109
Abstract: The water transport through nanoporous multilayered graphene at 300k is investigated using molecular dynamics (MD) simulation with different water models in this study. We used functionalized and non-functionalized membranes along with five different 3-point rigid… read more here.
Keywords: water model; water; molecular dynamics; different water ... See more keywords