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Adsorption processes play a fundamental role in molecular transport through nanofluidic systems, but their signatures in measured signals are often hard to distinguish from other processes like diffusion. In this paper, we derive an…
Vibrational sum frequency scattering (SFS) has been used to study sub-micron, catanionic vesicles in solution. The vesicles were synthesized from a binary mixture of dodecyltrimethylammonium bromide (DTAB) and sodium dodecylsulfate (SDS)…
The sodium dodecyl sulfate (SDS) surfactant is widely used in various applications, such as household products (e.g., shampoos, toothpaste, detergents, and cleaning products) and food manufacturing (e.g., emulsifiers). To investigate its…
Dynamic nuclear polarization (DNP) enhanced nuclear magnetic resonance (NMR) offers a promising route to studying local atomic environments at the surface of both crystalline and amorphous materials. We take advantage of unpaired electrons…
Nuclear Magnetic Resonance (NMR) is one of the main experimental tools to evaluate the production potential of porous rocks in oil wells. From the relative areas and mean values obtained from relaxation time distribution curves, information…
Thermoresponsive poly(N-isopropylacrylamide) (PNIPAM) particles of different sizes are synthesized by varying the concentration of sodium dodecyl sulphate (SDS) in a one-pot method. The sizes, size polydispersities and the…
Sequence coverage in MS analysis of protein digestion-derived peptides is a key issue for detailed characterization of proteins or identification at low quantities. In gel-based proteomics studies, the sequence coverage greatly depends on…
Time-dependent diffusion behavior is probed over sub-millisecond timescales in a single shot using an NMR static gradient, time-incremented echo train acquisition (SG-TIETA) framework. The method extends the Carr-Purcell-Meiboom-Gill (CPMG)…
The electrostatic interactions of phosphate groups and counter ions critically affect the structure, function and reactivity of DNA or RNA. We present a joint experimental-theoretical investigation of dimethyl phosphate (DMP-) in aqueous…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
First-principles molecular dynamics (FPMD) simulations are performed on 6 and 12% Na in dense liquid N. A detailed description of structural and electronic properties leading to an understanding of the effect of Na-doping on the…
Nuclear Magnetic Resonance (NMR) spectroscopy is an efficient technique to analyze chemical mixtures in which one acquires spectra of the chemical mixtures along one ore more dimensions. One of the important issues is to efficiently analyze…
A three-dimensional granular system fluidized by vertical container vibrations was studied using pulsed field gradient (PFG) NMR coupled with one-dimensional magnetic resonance imaging (MRI). The system consisted of mustard seeds vibrated…
Amphiphilic peptide conjugation affords a significant increase in sensitivity with protein quantification by electrospray-ionization mass spectrometry. This has been demonstrated here for human growth hormone in serum using…
We compute the evolution of the grain size distribution (GSD) in a suite of numerical simulations of an isolated Milky-Way-like galaxy using the $N$-body/smoothed-particle-hydrodynamics code {\sc Gadget-4}. The full GSD is sampled on a…
NMR spectroscopy is an excellent tool for monitoring in-situ chemical reactions. In particular, DOSY measurement is well suited to characterize transient species by the determination of their sizes. However, here we bring to light a…
De novo peptide sequencing algorithms have been widely used in proteomics to analyse tandem mass spectra (MS/MS) and assign them to peptides, but quality-control methods to evaluate the confidence of de novo peptide sequencing are lagging…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
Smoothed dissipative particle dynamics (SDPD) is a widely used particle-based method for modelling soft matter systems at mesoscopic and macroscopic scales, offering thermodynamic consistency and direct control over the fluid's transport…
Slip-spring models are valuable tools for simulating entangled polymers, bridging the gap between bead-spring models with excluded volume and network models with presumed reptation motion. This study focuses on the DPD-SS (Dissipative…