Atom-based design

The present finding shows the critical importance of the atomic-scale design of the surface of a material. The arrangements of Ti4 + ions and O2- ions create new catalytic functions for desired chemical processes. The active sites can be produced in situ under the catalytic reaction conditions, even if there are no active sites at the surface before the catalysis. The surface is also modified by adsorption of a reactant to form a new surface with a different add-base character from the intrinsic property. The dynamic acid-base aspect at a catalyst surface is the key issue to regulate the acid-base catalysis, which may provide a new strategy for creation of acid-base catalysts. 

The instruments designed for these analyses comprise several parts the device responsible for bringing the sample in the form of excited or/and ionized atoms (based on gas plasmas, sparks or lasers), an high quality optical bench which conditions the analytical performances, a detector with a sensor (PMT or diode... 

GRID P. Goodford was the first to compute discontinuous atom affinity maps on a 3-D lattice around proteins to aid structure-based design. The use of precomputed affinity maps for atoms and charges increased the efficiency of docking and de novo design algorithms. 

Atom-type designations in atom-pairs have constitutional, topological, and electronic character - atoms of the same type share atomic identity, the same number of non-hydrogen bonding partners, and the same number of bonding n electrons (Fig. 13.1-4(b)). Because of this representation, molecules tend to have many, fewer than the theoretical maximum possible, atom-pairs (1/2 [n (n—l)]2 for a molecule with n atoms), both by virtue of having multiple atoms of the same type, and because the order of the two atoms appearance within an atom-pair is not important (Fig. 13.1-4(c)). A very significant aspect of the definition of atom-types is that Carhart et al. provided both a distance metric and a normalized similarity score for molecules based on the atom-pair definition (Fig. 13.1-4(d)). Formally, such a provision is a requirement for any metric descriptor space intended to afford a basis for comparison of molecular... 

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