Sentence examples for molecular dynamics experiments from inspiring English sources

We are here reporting the result of a series of docking and molecular dynamics experiments on this series of compounds.

The study of crystal defects and the complex processes underlying their formation and time evolution has motivated the development of the program ALINE for interactive molecular dynamics experiments.

Here we use Random Matrix Theory to analyze a series of short-time molecular dynamics experiments which are specifically designed to be simulations with high cosine content.

Docking and molecular dynamics experiments have been used to analyze the binding mode and to explain the observed selectivity against PTP1B.

Biophysical studies and long-timescale molecular dynamics experiments reveal the mechanisms by which ten point mutations confer a 35,000-fold enhancement in binding affinity, and offer atomic-scale views of the role of conformational dynamics in PD-1/PD-L1 interactions.

However attempts were unsuccessful from a modeling point of view because the models were not so stable during the molecular dynamics experiments.

Our molecular dynamics simulation experiments suggested a re-arrangement in the position of the side chain of K65, which is a catalytically important residue.

We investigated the microscopic mechanisms of flow at solid/liquid interfaces using molecular dynamics simulations and experiments with specially designed surfaces to understand the implications for anti-fouling processes.

The effects of five kinds of cations (Na+, K+, NH4+, Mg2+, Ca2+) in the anode phase on the diffusion of hydronium ions (H3O+) in the Nafion117 membrane and at the membrane/solution interface of a microbial fuel cell are investigated by means of molecular dynamics simulations and experiments.

To examine the solution based conformational structure(s) of AST3-88 and compare its differences from peptides AMW3-130 AMW610W610, restrained molecular dynamics simulation (RMD) experiments were performed.

Although DARPins are already very stable molecules, molecular dynamics simulations, equilibrium denaturation experiments, structural studies, and recent NMR experiments suggested that the unfolding of the original C-terminal capping repeat (C-cap), taken from a natural ankyrin repeat protein, limits the stability of the initial DARPin design.