Employing “FAST Water” to Accelerate Self-Assembly
Molecular dynamics (MD) simulations are a powerful tool for elucidating the molecular mechanisms of supramolecular self-assembly, but the long time scales of aggregation often make all-atom simulations computationally challenging. Here, we evaluate the recently developed TIP3P-FAST water model as a simple strategy to...
Sayantan Maity, Sundaram Balasubramanian
· Journal of Physical Chemistr... · 0 citations