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The energy sums in two sample windows are represented as W1 and W2, respectively.
For Z′ > 1 structures (I, V, VI), separate cluster series were generated for independent molecules, whose energy sums were averaged.
Initially, the calculated results of the FMO-IFIE (inter-fragment interaction energy) sums for 60 complex structures registered in the Protein Data Bank were not well correlated with the IC50 activity data.
This ranking was based on PIXEL energy sums, E T,Σ (Table 3), rather than total PIXEL energies, E T,Cry, which are not possible to calculate for the Z′ = 3 polymorphs I and II.
The SCDS-PIXEL method allows the comparison of energy sums E T,Σ(A, B,…) of interactions originating from the crystallographically distinct molecule types (A, B,…) of a Z′ > 1 structure [54].
Fig. 17 Differences between sums of PIXEL energies, corrected for ΔE intra, for molecule clusters in polymorphs I, II, V, VI and X in comparison to the corresponding energy sums calculated for polymorph III of Pbtl.
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Mechanical energy, sum of the kinetic energy, or energy of motion, and the potential energy, or energy stored in a system by reason of the position of its parts.
The system also provides a signal for an analog adder which produces an energy sum for each calorimeter tower.
The total energy sum of energy transitional, energy rotational and energy vibration in level B3LYP/6-31G B3LYP/6-31Gplexes 1, 2 was calculated.
We also indicate the total smoothness energy (sum _{i,j} {phi _{s}^{L}}(x_{i}=Delta _{i}, x_{j} = Delta _{j})).
Then, the ratio of energy sum for two sample windows is written as P δ in Equation 4.
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