—Molecular dynamics simulation based on discrete event simulation (DMD) is emerging as an alternative to time-step driven molecular dynamics (MD). DMD uses simplified discretize...
Martin C. Herbordt, Md. Ashfaquzzaman Khan, Tony D...
Large scale compute clusters continue to grow to ever-increasing proportions. However, as clusters and applications continue to grow, the Mean Time Between Failures (MTBF) has redu...
The acceleration of molecular dynamics (MD) simulations using high performance reconfigurable computing (HPRC) has been much studied. Given the intense competition from multicore...
The Replica Exchange method is a popular approach for studying the folding thermodynamics of small to modest size proteins in explicit solvent, since it is easily parallelized. Ho...
Maria Eleftheriou, Aleksandr Rayshubskiy, Jed W. P...
1 Biological processes occurring inside cell involve multiple scales of time and length; many popular theoretical and computational multi-scale techniques utilize biomolecular simu...