Bottom-up coarse-graining: Principles and perspectives
Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
A review of multiscale computational methods in polymeric materials
Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …
phenomena at various length and time scales. Further development of polymer systems …
Modeling and simulations of polymers: a roadmap
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
Non-equilibrium modeling of concentration-driven processes with constant chemical potential molecular dynamics simulations
Conspectus Concentration-driven processes in solution, ie, phenomena that are sustained
by persistent concentration gradients, such as crystallization and surface adsorption, are …
by persistent concentration gradients, such as crystallization and surface adsorption, are …
Computer simulations of soft matter: linking the scales
In the last few decades, computer simulations have become a fundamental tool in the field of
soft matter science, allowing researchers to investigate the properties of a large variety of …
soft matter science, allowing researchers to investigate the properties of a large variety of …
[HTML][HTML] Molecular systems with open boundaries: Theory and simulation
Typical experimental setups for molecular systems must deal with a certain coupling to the
external environment, that is, the system is open and exchanges mass, momentum, and …
external environment, that is, the system is open and exchanges mass, momentum, and …
Molecular dynamics simulations of solutions at constant chemical potential
Molecular dynamics studies of chemical processes in solution are of great value in a wide
spectrum of applications, which range from nano-technology to pharmaceutical chemistry …
spectrum of applications, which range from nano-technology to pharmaceutical chemistry …
[HTML][HTML] Adaptive resolution simulation of an atomistic protein in MARTINI water
We present an adaptive resolution simulation of protein G in multiscale water. We couple
atomistic water around the protein with mesoscopic water, where four water molecules are …
atomistic water around the protein with mesoscopic water, where four water molecules are …
Dynamics of systems with varying number of particles: from Liouville equations to general master equations for open systems
A varying number of particles is one of the most relevant characteristics of systems of interest
in nature and technology, ranging from the exchange of energy and matter with the …
in nature and technology, ranging from the exchange of energy and matter with the …
Monte Carlo adaptive resolution simulation of multicomponent molecular liquids
Complex soft matter systems can be efficiently studied with the help of adaptive resolution
simulation methods, concurrently employing two levels of resolution in different regions of …
simulation methods, concurrently employing two levels of resolution in different regions of …