Sentence examples for molecular dynamics reported from inspiring English sources

After parameter calibration, the model is able to recapture the complex and non-intuitive molecular dynamics reported by Potapova et al. (Potapova et al., 2011).

The mechanical Φ-value analysis and molecular dynamics simulations reported here reveal that significantly more of the TNfn3 molecule contributes to its resistance to force.

The clear variation in the beam-induced effects with different ions suggest that the mechanism for the changes in crystallinity of the films depends on the specific energy and identity of the bombarding ions and can only be determined following detailed simulations of this system, as initiated in the molecular dynamics calculations reported by Mookerjee et al. [28].

Our experimental observations are supported by both molecular dynamics simulations reported recently [57] and the altered hydrogen bond network described above (Table 2).

The molecular dynamics simulations reported here confirm that these internal cavities are important stops on the oxygen escape pathways.

In Fig. 2 we show RMSF for the molecular dynamics run reported on the structure without the drug (blue line) or with the drug (black line).

Our selection of 5 Å increments are supported by molecular dynamics simulations reported by Bu et al. [ 35] that indicated that the carbohydrate binding domain has potential energy minima every 5 and 10 Å along the cellulose surface, corresponding to the lengths of glucose and cellobiose, respectively.

In effect, the apparent bending rigidity increases with temperature, also supported by previous theoretical results; a recent ab initio (temperature-free) investigation reports the bending stiffness to be in the order of 5.3(10-2) nN-nm2[23], while a finite temperature (300 K) molecular dynamics study reports a stiffness of approximately 13 to 20(10-2) nN-nm2[21].

Molecular dynamics computer simulations reported here explain why Cu90Mo10 behaves differently from the other alloys.

The analysis is based on data describing the relaxation phenomena governing the backbone dynamics of bovine pancreatic trypsin inhibitor derived from molecular dynamics simulations, previously reported by us.

Here, based on molecular dynamics simulations, we report that sodium silicate glasses and calcium silicate hydrates feature an anomalous maximum in fracture toughness.