Abstract: In biomolecular simulations intensive computations are spent in nonbonded interactions kernels, i.e., electrostatic interactions. Therefore this part can be considered as...
1 Biological processes occurring inside cell involve multiple scales of time and length; many popular theoretical and computational multi-scale techniques utilize biomolecular simu...
1 Multi-paradigm, multi-threaded and multi-core computing devices available today provide several orders of magnitude performance improvement over mainstream microprocessors. These...
Jeremy S. Meredith, Sadaf R. Alam, Jeffrey S. Vett...
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...