A macromolecule in a solvent: adaptive resolution molecular dynamics simulation.
The authors report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a high level of detail, while a lower coarse-grained resolution is used for the more distant solvent. The high resolution sphere moves with the polymer and freely exchanges molecules with the low resolution region through a transition regime. The solvent molecules change their resolution and number of degrees of freedom on the fly. The authors show that their approach correctly reproduces the static and dynamic properties of the polymer chain and surrounding solvent.
Praprotnik
Matej
M
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany. praprot@cmm.ki.si
Delle Site
Luigi
L
Kremer
Kurt
K
D003198:Computer Simulation; D004058:Diffusion; D007700:Kinetics; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*; D012996:Solutions; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D013997:Time Factors
D046911:Macromolecular Substances; D011108:Polymers; D012996:Solutions; D012997:Solvents