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Unlike CoMFA, CoMSIA uses the Gaussian function for the distance dependence between the probe atom and the molecule atoms to avoid some of the inherent deficiencies arising from the functional form of the Lennard-Jones and Coulomb potentials.
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The secondary nitrogen atom in the natural substrates, linking fructose and amino acid or dipeptide moieties, was substituted in 1a c with a sulfur atom to avoid enzymatic cleavage.
E was assumed to be 1.5 eV, and τ was adopted to be one quarter of the growth time of 1 ML (when, on the average, no nearest neighboring site is occupied by other atoms around each ad-atom to avoid the interaction between ad-atoms during diffusion).
Like Leucippus and Democritus, Epicurus felt it necessary to postulate the existence of physical atoms, but to avoid Aristotle's strictures he proposed that these should not be themselves conceptually indivisible, but should contain conceptually indivisible parts.
But Atoms is determined to avoid being labeled a Silicon Valley shoe.
Furthermore, we removed all compounds with incomplete stereochemistry (stereo atoms or bonds), to avoid enumerating multiple stereo-configurations.
We calculated all 3-point pharmacophores, sorted the atoms lexicographically in order to avoid duplicates, and used the atoms as well as their (discretized) distances as features.
In June the Office of Censorship asked newspapers and broadcasters to avoid discussing "atom smashing, atomic energy, atomic fission, atomic splitting, or any of their equivalents.
Equilibrium can be obtained by putting a restraining potential on the atoms that must be protected to avoid badly placed solvent molecules giving unreasonable kicks to nanotube atom.
Since the i-C3F7 group has only one α-F atom, it is not possible to avoid F···CF3 contacts over shared hexagons in a hypothetical ribbon of edge-sharing m- and or p-C6 i-C3F7 2 p-C6 i-C3F7 2 p-C6 i-C3F7 2
During the course of a molecular dynamics simulation, the electrostatic and van der Waals forces produced by ligand atoms are turned down gradually enough to avoid undesirable artifacts.
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