Suggestions(1)
Exact(2)
The distances to important amino acids are reported in Additional Fige 1: Table S1.
The second half of the method is a similar calculation with two major differences.
Similar(58)
The optimal design of pulse tube refrigerator can be greatly assisted by the enthalpy flow calculation with four dimensionless parameters introduced in this paper.
We took 4 and more as the number of multiplexes since, for the previous simulation, we made calculation with four multiplexes and in Serbia there is a trend of increasing number of multiplexes for national coverage.
The steepest descent direction and acceleration parameter are adopted for the calculation using one correction vector (N c =1), and seven randomly chosen linearly independent correction vectors are added to the steepest descent correction to create a calculation with eight correction vectors (N c =8).
All data with signal-to-noise ratios > 5 were acquired, and the peak area was used for peak calculation with zero level integration.
Further, the hydrodynamic interaction coefficient was computed via (i) dilute limit calculations (with two different forms for the radial distribution function) or (ii) a combination of perturbation theory and the results of an exact numerical solution for an ordered system.
For its practical application, it is necessary to study the influence of the depth and cross-section of the tunnel and to confirm the calculations with two- or three-dimensional simulations carried out with finite elements or explicit finite differences programs.
Calculations with two commonly used S-wave nucleon-nucleon potentials show that the method may converge faster than other solution schemes not only for the phase-shifts but also for the off-shell t matrix elements if the freedom in the choice of the trial function is exploited.
In the second part of the 'Results and discussion' section entitled 'Comparison with classical molecular dynamics', we perform classical molecular dynamics (CMD) calculations with two state-of-the-art bond order hydrocarbon potentials, reactive empirical bond-order (REBO) [20] and adaptive intermolecular reactive empirical bond order (AIREBO) [21].
The conformational analysis and vertical excitation energies of carbazole-based molecules were carried out by B3LYP calculations with three basis sets: 6-31G, 6-31G(d) and 6-311G d 6-311G d
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