Electrostatic interactions play a significant role in determining the binding affinity of molecules and drugs. While significant effort has been devoted to the accurate computat...
Chandrajit L. Bajaj, Shun-Chuan Albert Chen, Guoli...
: The major bottleneck of today's atomistic molecular dynamics (MD) simulations is that because of the enormous computational effort involved, only processes at nanoseconds to...
Abstract. We extend the hyperdynamics method developed for lowdimensional energy-dominated systems, to simulate slow dynamics in more general atomistic systems. We show that a few ...
High energy traumatic impact of the craniofacial skeleton is an inevitable consequence of today's fast paced society. The work presented in this paper leverages recent advanc...
Suchendra M. Bhandarkar, Ananda S. Chowdhury, Yaro...
Molecular Computation (MC) is massively parallel computation where data is stored and processed within objects of molecular size. Biomolecular Computation (BMC) is MC using biotec...