In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …

Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

Metal ions play significant roles in biological systems. Accurate molecular dynamics (MD)
simulations on these systems require a validated set of parameters. Although there are more …

This review discusses the many roles atomistic computer simulations of macromolecular (for
example, protein) receptors and their associated small-molecule ligands can play in drug …

In the big data era, voluminous datasets are routinely acquired, stored and analyzed with the
aim to inform biomedical discoveries and validate hypotheses. No doubt, data volume and …

The use of accelerators such as graphics processing units (GPUs) has become popular in
scientific computing applications due to their low cost, impressive floating-point capabilities …

We demonstrate that a video gaming machine containing two consumer graphical cards can
outpace a state-of-the-art quad-core processor workstation by a factor of more than 180× in …

Graphics processing units (GPUs) have traditionally been used in molecular modeling solely
for visualization of molecular structures and animation of trajectories resulting from …

The smooth particle mesh Ewald summation method is widely used to efficiently compute
long-range electrostatic force terms in molecular dynamics simulations, and there has been …

Noncovalent binding provides an invisible wiring diagram for biomolecular pathways and is
the essence of host-guest and supramolecular chemistry. Decades of theoretical and …