New Practices in Computational Modeling

New practices in computational modeling.

In this issue of Clinical Cancer Research, Hu et al. (1) present a specific physiologically based pharmacokinetic/pharmacodynamic study of doxorubicin in the dog, in which the investigators have improved a few critical elements of the traditional physiologically based pharmacokinetic/pharmacodynamic approach, such that their work may serve as a model study, a new paradigm, to be adopted or adap...

A New Approach to Computational Turbulence Modeling

We present a new approach to Computational Fluid Dynamics CFD using adaptive stabilized Galerkin finite element methods with duality based a posteriori error control for chosen output quantities of interest. We address the basic question of computability in CFD: For a given flow, what quantity is computable to what tolerance to what cost? We focus on incompressible Newtonian flow with medium to...

Editorial: Computational Neuroscience and Modeling of Diseases: Do We Need New Paradigms?

The new frontiers in computational modeling of material structures

We are witnessing the emergence of a new paradigm in the modeling of material structures. It stems from the digitization of manufacturing and is fueled by advances in additive manufacturing and material science. This paper strives to provide a critical examination of this new paradigm in a historical and tech­ nological context and to show that it requires non-trivial extensions and generalizat...

Computational study in Regioselectivie Synthesis of New Spiro-oxindolopyrrolidines

One-pot, four-component procedure for the synthesis of a small library of new chiral spiro- oxindolopyrrolidines with high regio-, diastereo- (>99:1 dr), and enantioselectivity (up to 80% ee) is described. In this process, the regio- and stereochemical 1,3-dipolar cycloaddition of azomethine ylides, which were generated insitu by the reaction of isatin derivatives and sarcosin,with optically ac...