DV-X@a for Advanced NANO materials and other Interesting by Erkki J. Brandas, Hiorohiko Adachi, Masayuki Uda, Rika

By Erkki J. Brandas, Hiorohiko Adachi, Masayuki Uda, Rika Sekine (Eds.)

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O z O ~: (5 Z q LU 8oo 600 ~/~2Ge 400 1 G e J w 1GelTi 200 1M g O ~ I Y • 2Ti 0 Fig. 3 x 104 s"1 a g a i n s t total b o n d o v e r l a p population. 28 Taketo Sakuma This is probably thc first trial to explain the intcrgranular failure in supcrplastic ccramics in terms of quantum chemistry. High-temperature failure in materials has long bccn discussed from the cavity nucleation and/or cavity intcrlinkagc during tcnsilc dcformation using phenomcnological analysis, but it is hard to cxplain the experimental clongation data from such an analysis, lntcrgranular [ailure at high tcmperatures is influenced by various factors such as stress condition, vacancy flow along grain boundaries, segregation cffcct, environment effect ctc.

We could think of automated 'docking' type calculations that would use these data to find binding sites for inhibitor molecules. The electron density defines the electrostatics of the system, and protein docking models based on electrostatics are already in quite common use. We think such techniques could conceivably be augmented by taking the Fukui response functions of the protein and the inhibitor into consideration. Because Fukui-functions are related to the important soft-soft type or orbital-controlled inter-molecular interactions, not covered by the electrostatics, they would provide an alternative criterion that could guide a molecule to a potential binding site; for example, we have proposed the overlap of Fukui-functions of the two reactants could as such a criterion for it would be largest when electron accepting regions of the protein are matched with electron-donating areas of the inhibitor and visa versa[74].

The viability of the PP approach has been well demonstrated; however, it is not a panacea and would in fact require very heavy computational resources for the systems which we are typically studying. A third promising methodology deserves mention- that is Tight Binding Molecular Dynamics, which has a mixture of first-principles and semiempirical character. Tight Binding (TB) schemes have a long and illustrious history in electronic structure theory, based initially upon the ideas of Linear Combination of Atomic Orbitals (LCAO) expansions in a minimal basis.

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