Sentence examples for by a computational exploration from inspiring English sources

Whereas it is traditional, indeed conventional, for the mechanism of a synthetic pathway to be speculated upon using mechanistic reaction arrows, we suggest here that increasingly such speculations must be supported by a computational exploration of the potential free energy surface.

This test can be useful as a check on mathematical models of periodic processes before spending efforts on a computational exploration of the solutions.

In effect, there is a graded division of labor across the vOT such that acuity-demanding visual categories dominate activation of the pFG, whereas categories less dependent on high-resolution foveal input can be processed by peripherally biased regions on the basis of low spatial frequency information (for a formal computational exploration, see Plaut and Behrmann 2011).

We aim at a systematic computational exploration of global and local SAR characteristics of compound data sets.

Estimates for the rate constants in the reaction cycle and the internal strain energy are obtained by a computational comparison scheme involving an extensive exploration of the large parameter space.

Thus, hybrid intelligent systems may provide a useful tool for modeling biological system dynamics and computational exploration of new drug targets.

Before our computational exploration of the model, we have conducted a brief analysis within the framework of Markov Chains [39] to gain some insights about the expected dynamics and behaviour of the model.

However, if the computational exploration of the chemical space is limited by speed (i.e. throughput), a consensus fingerprint allows to outperform this consensus of scores.

In the case where the computational exploration of the chemical space is limited by the speed at which molecules can be scored, there is an advantage at using a consensus query which is faster than a consensus of scores (Fig. 9 and Table 5).

Our computational exploration of the model suggests that Wnt patterning driven by the mechanism of short-range activation and long-range inhibition from the Wnt inhibitor with additional modulation from BMP can spontaneously result in formation of multiple crypts.

In this regard, pairing experimental investigation of xenobiotic transformation with computational exploration would be extremely useful.