This paper describes the parallelization of a commercial molecular dynamics simulation code, GROMOS96, on a SCI (Scalable Coherent Interface) interconnected PC cluster. The underly...
Real-time access to accurate and reliable timing information is necessary to profile scientific applications, and crucial as simulations become increasingly complex, adaptive, an...
Dylan Stark, Gabrielle Allen, Tom Goodale, Thomas ...
Abstract: FPGA-based acceleration of molecular dynamics (MD) has been the subject of several recent studies. Implementing long-range forces, however, has only recently been address...
Background: Protein interactions support cell organization and mediate its response to any specific stimulus. Recent technological advances have produced large data-sets that aim ...
Background: The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of intera...
Wolfram Stacklies, Christian Seifert, Frauke Graet...