171 citations · 369 across the 4 of their papers we have counts for
4 papers
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…
Role of Ligand Conformation on Nanoparticle-Protein Interactions
Federica Simonelli, Giulia Rossi, Luca Monticelli
Engineered biomedical nanoparticles (NP) administered via intravenous routes are prone to associate to serum proteins. The protein corona can mask the NP surface functionalization…
Transferable MARTINI Model of Poly(ethylene Oxide)
Fabian Grunewald, Giulia Rossi, Alex H. de Vries +2
Motivated by the deficiencies of the previous MARTINI models of poly(ethylene oxide) (PEO), we present a new model featuring a high degree of transferability. The model is parametr…
Towards atomistic resolution structure of phosphatidylcholine glycerol backbone and choline headgroup at different ambient conditions
Alexandru Botan, Andrea Catte, Fernando Favela +12
Phospholipids are essential building blocks of biological membranes. Despite of vast amount of accurate experimental data the atomistic resolution structures sampled by the glycero…