نتایج جستجو برای: molecular modelling
تعداد نتایج: 791082 فیلتر نتایج به سال:
Accurately predicting the endpoints of chemical compounds is a important step towards drug design and molecular screening in particular. Here we develop a recursive architecture that is capable of mapping Undirected Graphs into individual labels, and apply it to the prediction of a number of different properties of small molecules. The results we obtain are generally state-ofthe-art. The final ...
We describe a detailed depthand time-dependent model of the molecular cloud associated with the ultracompact H ii region G 34.3+0.15. Previous work on observations of NH3 and CS indicates that themolecular cloud has three distinct physical components:an ultracompact hot core, a compact hot core and an extendedhalo.Wehaveused the physical parameters derived from these observations as input to ou...
The flow complex is a geometric structure, similar to the Delaunay tessellation, to organize a set of (weighted) points in Rk. Flow shapes are topological spaces corresponding to substructures of the flow complex. The flow complex and flow shapes have found applications in surface reconstruction, shape matching, and molecular modeling. In this article we give an algorithm for computing the flow...
A new paradigm for designing smooth surfaces is described. A finite set of points with weights specifies a closed surface in space referred to as skin. It consists of one or more components, each tangent continuous and free of self-intersections and intersections with other components. The skin varies continuously with the weights and locations of the points, and the variation includes the poss...
Nowadays, multiscale modelling is recognized as the most suitable way to study biological processes. Indeed, almost every phenomenon in nature exhibits a multiscale behaviour, i.e., it is the outcome of interactions that occur at different spatial and temporal scales. Although several ways to provide “multilayer” models have been proposed, only Complex Automata naturally embed spatial informati...
In various competitive game contexts, gathering information about one’s opponent and relying on it for planning a strategy has been the dominant approach for numerous researchers who deal with what in game theoretic terms is known as the best response problem. This approach is known as opponent modelling. The general idea is given a model of one’s adversary to rely on it for simulating the poss...
Ergopeptides, like ergocornine and α-ergocryptine, exist in an Sand in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore, computational methods are used to understand this configurational preference. Standard quantum chemical methods can predict the favored configu...
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