171 citations · 218 across the 3 of their papers we have counts for
4 papers
PySAGES: flexible, advanced sampling methods accelerated with GPUs
Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus +11
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced…
Prediction of Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions
Riccardo Alessandri, Juan J. de Pablo
The properties of soft electronic materials depend on the coupling of electronic and conformational degrees of freedom over a wide range of spatiotemporal scales. Description of su…
Polyply: a python suite for facilitating simulations of (bio-)macromolecules and nanomaterials
Fabian Grünewald, Riccardo Alessandri, Peter C. Kroon +3
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files…
The Martini Model in Materials Science
Riccardo Alessandri, Fabian Grünewald, Siewert J. Marrink
The Martini model, a coarse-grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft mater…