Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials
Computational Chemistry Daily,
nature.com - Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and…
nature.com - Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and…
link.springer.com - The calculation of relative free-energy differences between different compounds plays an important role in…
pubs.acs.org - Direct optimization against experimental condensed-phase properties concerning small organic molecules still…