While a complete understanding of organic semiconductor (OSC) design principles remains elusive, computational methods─ ranging from techniques based in classical and quantum …
Molecular modeling and simulations are invaluable tools for the polymer science and engineering community. These computational approaches enable predictions and provide …
Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well …
The molecular details involved in the folding, dynamics, organization, and interaction of proteins with other molecules are often difficult to assess by experimental techniques …
Abstract Active matter, responsive (“smart”) materials and materials under time-dependent load are systems out of thermal equilibrium. To construct coarse-grained models for such …
A Gooneie, S Schuschnigg, C Holzer - Polymers, 2017 - mdpi.com
Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems …
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 …
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 …
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer …