Background: Normal mode analysis (NMA) has become the method of choice to investigate the slowest motions in macromolecular systems. NMA is especially useful for large biomolecula...
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...
Computational fluid dynamics (CFD) of complex processes and complicated geometries embraces the transport of momentum, heat, and mass including the description of reaction kinetic...
The Infrastructure of modern society is controlled by software systems. These systems are vulnerable to attacks; several such attacks, launched by "recreation hackers" h...
rs use models or abstractions that hide low-level implementation details. Various kinds of representations such as data models, state-transition models, and dataflow models can hel...