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For those chemicals that Balloon failed to generate 3D structures, DG-AMMOS was applied to the conversion of 3D structures, and hydrogen atoms were subsequently added by using Open Babel (19).
The pKa values for each residue in ADK were calculated by Delphi [ 47, 48] as a Poisson-Boltzmann solver with a dielectric constant of 4. Hydrogen atoms were subsequently added to the enzyme with t-Leap procedure of Amber 11 package [ 49] based on the computational pKa values in the last step to give a total charge of −4.
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The atom contribution values were subsequently summed for each atom.
In the first section of experiment, the Zn atoms on the source were subsequently moved on the substrates which were deposited for time of 20 min.
Atom-Pair and MCS were subsequently ignored from further development.
values for steric positions of the corresponding atoms between each model pairs were subsequently calculated.
The contribution of terminal H atoms' vibrations in the calculated Raman spectra of AsnSm nanoclusters were subsequently eliminated.
These were combined with a TLS fit in the TLS+ONIOM approach (Whitten & Spackman, 2006 ▶) and were subsequently converted to give anisotropic ADPs for H atoms.
Poly(sulfobetaine methacrylate) (PSBMA) were subsequently grafted onto the PES blend membranes by surface-initiated atom transfer radical polymerization (SI-ATRP).
Researchers were subsequently able to form a byte made of eight of the 12-atom bits.
Both were subsequently bailed.
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