Sentence examples for each conformation from inspiring English sources

The formulation is modified to include the effects of obstacles (excluded volumes) and to calculate the frequency of the occurrence of each conformation when the effects of pairwise conformational energy are included.

The insets depict the lateral view for each conformation.

Each conformation was converted into a spectrophore using the default values (accuracy: 20°, resolution: 3 Å, stereospecificity: 'none'none

Transferred to our application this means that each conformation has the same influence on the final model.

In addition to Figure 3, Figure 4 can be used to interpret the allowed population-range for each conformation.

sdfMMConfAnalysis was used to analyze the strain energy for each conformation resulting in multiple conformations with energies for each input as described under "implementation".

Each molecule (or more specific: each conformation) is inserted into each of these cages with the molecular center of geometry corresponding to the center of the cage.

The binding affinities (ΔG) are theoretically calculated using the programs predefined scoring function based on the given interactions associated with each conformation.

In this EC-based method, each conformation of the molecular system is described by a matrix (ECMC) with both electron structural parameters and interatomic distances as matrix elements.

For each conformation of both compounds, TD-B3LYP/6-311++g(2d, p)//B3LYP/6-31G //B3LYP/6-31Gns yielded excalculationsth corresponding oscillator and rotational strength values performed with the program package Gaussian09 [17].

For each compound in the DUD-E set, ten conformations were generated using RDKit [49] and each conformation was converted into a spectrophore with default parameters (accuracy: 20°, resolution: 3 Å, stereospecificity: 'none'none