171 citations · 441 across the 6 of their papers we have counts for
7 papers
MesoMem: A mesoscale membrane model based on an additive potential
Pietro Sillano, Siewert-Jan Marrink, Timon Idema
Bridging the gap between atomistic detail and continuum mechanics is a central challenge in modeling biological membranes, particularly for mesoscopic phenomena spanning large leng…
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Martinize2 and Vermouth: Unified Framework for Topology Generation
Peter C. Kroon, Fabian Grünewald, Jonathan Barnoud +5
Ongoing advances in force field and computer hardware development enable the use of molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of reach…
Martini 3 Coarse-Grained Force Field for Carbohydrates
Fabian Grünewald, Mats H. Punt, Elizabeth E. Jefferys +8
The Martini 3 force field is a full re-parametrization of the Martini coarse-grained model for biomolecular simulations. Due to the improved interaction balance it allows for more…
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…
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…