Effects of ionic strength on SAXS data for proteins revealed by molecular dynamics simulations

2011 ◽  
Vol 134 (2) ◽  
pp. 025102 ◽  
Author(s):  
Tomotaka Oroguchi ◽  
Mitsunori Ikeguchi
Keyword(s):  
Molecular Dynamics ◽  
Ionic Strength ◽  
Molecular Dynamics Simulations ◽  
Saxs Data ◽  
Dynamics Simulations

scholarly journals Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Sebastian Franco-Ulloa ◽  
Giuseppina Tatulli ◽  
Sigbjørn Løland Bore ◽  
Mauro Moglianetti ◽  
Pier Paolo Pompa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Strength ◽  
Molecular Dynamics Simulations ◽  
Metal Nanoparticles ◽  
Metallic Nanoparticles ◽  
Free Energy Calculations ◽  
Coarse Grained ◽  
Solvent Accessible Surface Area ◽  
Dispersion State ◽  
Dynamics Simulations

Abstract The fundamental interactions underlying citrate-mediated chemical stability of metal nanoparticles, and their surface characteristics dictating particle dispersion/aggregation in aqueous solutions, are largely unclear. Here, we developed a theoretical model to estimate the stoichiometry of small, charged ligands (like citrate) chemisorbed onto spherical metallic nanoparticles and coupled it with atomistic molecular dynamics simulations to define the uncovered solvent-accessible surface area of the nanoparticle. Then, we integrated coarse-grained molecular dynamics simulations and two-body free energy calculations to define dispersion state phase diagrams for charged metal nanoparticles in a range of medium’s ionic strength, a known trigger for aggregation. Ultraviolet-visible spectroscopy experiments of citrate-capped nanocolloids validated our predictions and extended our results to nanoparticles up to 35 nm. Altogether, our results disclose a complex interplay between the particle size, its surface charge density, and the ionic strength of the medium, which ultimately clarifies how these variables impact colloidal stability.

Structure optimization of lipopeptide assemblies for aldol reactions in an aqueous medium

2021 ◽  
Author(s):  
Bruna M. Soares ◽  
Pedro T. Sodré ◽  
Andrea M. Aguilar ◽  
Barbara B. Gerbelli ◽  
Juliane N. B. D. Pelin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aqueous Medium ◽  
Aldol Reaction ◽  
Structure Optimization ◽  
Aldol Reactions ◽  
Saxs Data ◽  
Packing Parameter ◽  
Dynamics Simulations

Guanidiniocarbonyl pyrrole (GCP) conjugated lipopeptides improve aldol reaction catalysis by enhanced the molecules packing parameter, as shown by SAXS data and molecular dynamics simulations.

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