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The optimized geometry of palbociclib, (PD 0332991) (8‐cyclopentyl‐6‐ethanoyl‐5‐methyl‐2‐(5‐(piperazin‐1‐yl)pyridin‐2‐ylamino)pyrido[2,3‐d]pyrimidin‐7(8H)‐one), electrostatic potential map, molecular orbitals were calculated using the density functional theory. The geometry was used in a molecular docking study of palbociclib‐kinase complexes, results could be explained by the charge of the nitrogen...
We consider the categorical concepts of a ‘network of networks’: (a) each node is a host network (1-network or 1-graph) and super-links are analogous to a graph-functor, i.e. this is (1,1)-network; (b) 2-network where there are 2-links among 1-links. The general notion of network-morphism is proposed.
The principal aim of this work is the presentation of a symbolic calculation computer analysis for exploring electromagnetic fields for not inertial observer. Based on Frölicher-Nijenhuis super-Lie -algebra, we developed a learning environment for axiomatic classical electromagnetics and electrodynamics. A collection of programs developed on Mathematical programming environment has...
Graph based models of hierarchical systems are usually seen as “graphs equipped with some refinements”, understood as the homomorphisms or (bi)simulations. In such a model it is not possible to consider phenomena happened on different levels of the system. We propose a new formalism of multi-graphs allowing to see a hierarchical system similar as a formula of second order logic, i.e. to consider all...
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