However, in later solution NMR and molecular dynamic simulation experiments involving the α2-peptide (S72 S107), we found that there is little tendency for the unbound proline-rich region to adopt a PPII conformation in an aqueous environment, leading us to conclude that such a conformation is either unnecessary for interaction with SH3-domains or is induced upon binding [ 23].
Here we use a combination of molecular dynamic simulation and experiment to reveal two key design principles for VLPs.
The significant FRET efficiencies detected suggest that direct molecular interactions occur, whereas dynamic experiments using TIRFM revealed that attenuation of cortical F-actin movement clearly diminishes the mobility of SNAP-25 clusters.
In this work, a combined approach using density functional theory (DFT), molecular dynamic simulations, and electrochemical experiments was developed to study organic additives used for a cyanide-free gold electrodeposition process.
To investigate the surface modification at the atomic level, molecular dynamic (MD) simulations and experiment were carried out.
The liquid layer thickness is thus 0.28 nm for water-based nanofluids, which agrees with that from experiments and molecular dynamic simulation on the order of magnitude.
A comparative study, including experiments and molecular dynamic simulation, of the combustion waves in the Ni/Al multilayer reactive nanofoils reveals unknown mechanisms of the process.
In contrast, MAO treatment significantly improved the interfacial bonding between wires and PLA matrix due to the strong electrostatic interaction and the micro-anchoring interaction according to single wire pull-out experiments and molecular dynamic simulation.
In this work, we demonstrate by experiments and molecular dynamic simulations that the novel intersectant coherent twin boundaries (i-CTBs) involving Lomer-Cottrell (L-C) dislocation locks trigger off a strong strain hardening on nanostructured metal, which exceeds the strength induced by p-CTBs strengthening.
This "major groove pathway" is also observed in the crystal structures, molecular dynamic simulations [ 19, 45], and NMR experiments [ 46].
Subsequent fluorescence experiments [ 18] and molecular dynamic simulations [ 59] also support this theory, which demonstrates that loop rearrangements are directly coupled with base flipping.
