Coarse-grained (CG) molecular dynamics (MD) can simulate systems inaccessible to fine-
grained (FG) MD simulations. A CG simulation decreases the degrees of freedom by …

Coarse-grained (CG) molecular dynamics (MD) has become a method of choice for
simulating various large scale biomolecular processes; therefore, the systematic definition of …

A novel methodology is introduced here to generate coarse-grained (CG) representations of
molecular models for simulations. The proposed strategy relies on basic graph-theoretic …

Coarse-grained (CG) models allow efficient molecular simulation by reducing the degrees of
freedom in the system. To recapitulate important physical properties, including many-body …

The use of coarse-grained (CG) models can significantly increase the time and length scales
accessible to computational molecular dynamics (MD) simulations. To address very large …

Machine-learned coarse-grained (CG) models have the potential for simulating large
molecular complexes beyond what is possible with atomistic molecular dynamics. However …

In multiscale molecular dynamics simulations the accuracy of detailed models is combined
with the efficiency of a reduced representation. For several applications namely those of …

Coarse-grained (CG) models of biomolecules have recently attracted considerable interest
because they enable the simulation of complex biological systems on length-scales and …

The study of very large biomolecular systems over extended spatial and temporal scales is
being accomplished through the use of coarse-grained (CG) models. The successes of …

Coarse-grained (CG) models enable highly efficient simulations of complex processes that
cannot be effectively studied with more detailed models. CG models are often parameterized …