Atomistic molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide a view of chemical systems and processes that is not obtainable thr...
Joseph E. Davis, Adnan Ozsoy, Sandeep Patel, Miche...
—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...
This paper aims to describe the implementation of TAKAKAW, an efficient parallel application for the simulation of molecular dynamics designed to handle large proteins in biology....
Large-scale simulations and computational modeling using molecular dynamics (MD) continues to make significant impacts in the field of biology. It is well known that simulations...
Sadaf R. Alam, Jeffrey S. Vetter, Pratul K. Agarwa...
The acceleration of molecular dynamics (MD) simulations using high performance reconfigurable computing (HPRC) has been much studied. Given the intense competition from multicore...