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SUMMARY:Multiscale Simulations of Patchy Particle Systems Combining Molecu
 lar Dynamics\, Path Sampling and Green’s Function Reaction Dynamics - Pr
 of. Peter Bolhuis (University of Amsterdam)
DTSTART:20170427T151500Z
DTEND:20170427T161500Z
UID:TALK72251@talks.cam.ac.uk
CONTACT:Prof. Gabor Csanyi
DESCRIPTION:Important reaction-diffusion processes\, such as biochemical n
 etworks in living cells or self-assembling soft matter\, span many orders 
 in length and time scales. In these systems\, the reactants’ spatial dyn
 amics at mesoscopic length and time scales of microns and seconds is coupl
 ed to the reactions between the molecules at microscopic length and time s
 cales of nanometers and milliseconds. This wide range of length and time s
 cales makes these systems notoriously difficult to simulate. While mean-fi
 eld rate equations cannot describe such processes\, the mesoscopic Green
 ’s Function Reaction Dynamics (GFRD) method enables efficient simulation
  at the particle level provided the microscopic dynamics can be integrated
  out. Yet\, many processes exhibit non-trivial microscopic dynamics that c
 an qualitatively change the macroscopic behaviour\, calling for an atomist
 ic\, microscopic description. The recently developed multiscale Molecular 
 Dynamics Green’s Function Reaction Dynamics (MD-GFRD) approach combines 
 GFRD for simulating the system at the mesocopic scale where particles are 
 far apart\, with microscopic Molecular (or Brownian) Dynamics\, for simula
 ting the system at the microscopic scale where reactants are in close prox
 imity [1\,2].  The association and dissociation of particles are treated w
 ith rare event path sampling techniques. I will illustrate the efficiency 
 of this method for patchy particle systems. \nMD–GFRD is generic\, and c
 an be used to efficiently simulate reaction-diffusion systems at the parti
 cle level\, including the orientational dynamics\, opening up the possibil
 ity for large-scale simulations of e.g. protein signaling networks.\n\n# A
 . Vijaykumar\, P.G. Bolhuis and P.R. ten Wolde\, J. Chem. Phys. 143\, 2141
 02 (2015)\n# A. Vijaykumar\, P.R. ten Wolde\, and P.G. Bolhuis\, J. Chem. 
 Phys. 146\, 114106 (2017)\n
LOCATION:Dept. of Engineering (Trumpington St)\, Lecture Room 4 (ground fl
 oor)
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