Sentence examples for molecular simulations from from inspiring English sources

Subunit dynamics were examined in conformer ensembles generated by molecular simulations from the X-ray structures.

Rather, the quench depth into the glass appears to correlate well with the length scale at which the modulus of the films deviates from the bulk, in agreement with molecular simulations from de Pablo and coworkers [31] and recent experimental work [35].

To answer this question, we analyzed data from molecular simulations for a 20-residue polyglutamine peptide and concluded, in accord with experimental results, that water is a poor solvent for this system.

In conclusion, data from molecular simulations suggest that expansions of polyalanine tracts result in transition from a disordered, flexible conformation to a stable helical secondary structure.

Recombinant PABPN1 with expanded polyalanine stretches binds Hsp70 with higher affinity, and data from molecular simulations suggest that expansions of the PABPN1 polyalanine tract result in transition from a disordered, flexible conformation to a stable helical secondary structure.

Activation free energies can be calculated from molecular simulations, such as molecular dynamics simulations.

Nevertheless, all observations and conclusions were obtained purely from molecular simulations, and therefore still await experimental validation.

From molecular simulations, we revealed the OCT4-SOX17 interfaceon interfand and elucidated the SOX-dependent motif preference of OCT4.

Theoretical data from molecular simulations, such as atomic charge and attraction energy, can aid in the understanding of CO2 adsorption.

We report results from molecular simulations that reveal the causes of reduced diffusivity at solid liquid interfaces in the presence of nanoscale confinement.

The data reported here provide both structural and dynamical information that can be used to validate results from molecular simulations of calcitonin family peptides in aqueous solution.