๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Dynamics of complex molecular systems: Molecular dynamics simulations of enzyme catalysis, polymer growth and phase separations

โœ Scribed by S. Toxvaerd

Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
571 KB
Volume
84
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.

โœฆ Synopsis

Molecular Dynamics (MD) simulations of chemical reactions in condensed fluids are performed by solving the classical mechanical equations of motion in connection with simple transition state activated chemical reactions. This model differs from stochastic models for particle reactions by that MD includes hydrodynamic modes which enter into diffusion limited chemical reactions and domain growth at phase separations. Oscillating chemical reactions, spinodal decomposition under shear flow, polymer growth and diffusion limited enzyme catalysis are all examples where the dynamics are influenced by the hydrodynamics of the condensed fluid.

๐Ÿ“œ SIMILAR VOLUMES

Molecular Dynamics Simulations of Polyme
Molecular Dynamics Simulations of Polymer Translocations
โœ Richard Randel; Hannah C. Loebl; Clarence C. Matthai ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 134 KB

## Abstract **Summary:** Molecular dynamics simulation studies of the translocation of charged homopolymers of length, __N__, driven by an electric potential gradient through a channel have been performed. We find that the translocation time, __ฯ„__, displays an inverse power dependence on the tempe

Dissipative Particle Dynamics Simulation
Dissipative Particle Dynamics Simulations of Polymer Brushes: Comparison with Molecular Dynamics Simulations
โœ Sandeep Pal; Christian Seidel ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 150 KB

## Abstract **Summary:** The structure of polymer brushes is investigated by dissipative particle dynamics (DPD) simulations that include explicit solvent particles. With an appropriate choice of the DPD interaction parameters $a\_{ij}$, we obtain good agreement with previous molecular dynamics (MD