ABSTRACT: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combi...
Free-standing aligned carbon nanotubes have previously been grown above 700°C on mesoporous silica embedded with iron nanoparticles. Here, carbon nanotubes aligned over areas up...
Efficient use of a distributed memory parallel computer requires that the computational load be balanced across processors in a way that minimizes interprocessor communication. ...
State of the art Engineering and Science codes have grown in complexity dramatically over the last two decades. As a consequence application teams have adopted more sophisticate...
Two-temperature models are used to represent the physics of the interaction between atoms and electrons during thermal transients such as radiation damage, laser heating, and ca...