MOLECULAR DYNAMICS SIMULATIONS OF IONIC COPOLYMERS
نویسندگان
چکیده
منابع مشابه
Simulation of Ionic Copolymers by Molecular Dynamics
Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dynamics simulations than those for the corresponding Monte Carlo runs.
متن کاملMolecular dynamics simulations of membrane proteins under asymmetric ionic concentrations
A computational method is developed to allow molecular dynamics simulations of biomembrane systems under realistic ionic gradients and asymmetric salt concentrations while maintaining the conventional periodic boundary conditions required to minimize finite-size effects in an all-atom explicit solvent representation. The method, which consists of introducing a nonperiodic energy step acting on ...
متن کاملMolecular dynamics simulations of ionic concentration gradients across model bilayers
To model a concentration gradient across a biomembrane, we have performed all-atom molecular dynamics simulations of NaCl solutions separated by two oppositely charged plates. We have employed the recently formulated three-dimensional Ewald summation with correction ~EW3DC! technique for calculations of long-range electrostatics in two-dimensionally periodic systems, allowing for different salt...
متن کاملHomogenous mixing of ionic liquids: molecular dynamics simulations.
Binary mixtures of room temperature ionic liquids (IL) with a common cation were investigated using atomistic molecular dynamics (MD) simulations. Two different binary ILs, viz., [C4mim][PF6]-[C4mim][Cl] and [C4mim][PF6]-[C4mim][BF4], were studied with varying fractions of either anion. The coordination environment of an anion around the cation is altered in the presence of another type of anio...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computational Methods in Science and Technology
سال: 2000
ISSN: 1505-0602
DOI: 10.12921/cmst.2000.06.01.15-24