Sentence examples for molecular simulation experiments from inspiring English sources

The second assertion was shown to be correct but, surprisingly, CD, NMR, and molecular simulation experiments for 2a indicate another conformation is preferred in solution.

To the best of our knowledge, the use of the time temperature superposition to compare mechanical properties determined from molecular simulation and experiments is the first reported effort of its kind.

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

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].

They observed a small volume of water; the shape of the adsorption isotherms remained similar; both the molecular simulations and experiments showed a slight decrease in the CO2 and CH4 adsorption amounts [12].

Molecular docking and dynamic simulation experiments further confirmed this inhibitory effect.

Its mechanism of T-sensitive fluorescent property was also studied by comparative experiment and molecular simulation.

The two limiting scenarios crystal growth limited by mass transport to the nucleus and nucleation triggered by crossing an activation barrier give rise to rather different challenges to both experiment and molecular simulation.

A good agreement between the experiment and the molecular simulation indicates that the sorption mainly takes place in the coal matrix.

These molecular simulation results are consistent with our previous wetlab experiments and aid in interpreting the SHAPE probing measurements.

However, forced separations in single molecule experiments are difficult, and therefore molecular simulation techniques were applied in our study.