TY - GEN
T1 - A conceptual modelling for combining potentials in both coarse grain and fine grain sugar molecules
AU - Damoah, Dominic
AU - Agyemang, Brighter
AU - Ansong, Edward
AU - Goga, Nicolae
AU - Marrink, Siewert
N1 - Publisher Copyright:
© 2014 IEEE.
PY - 2014/3/25
Y1 - 2014/3/25
N2 - The use of computers for experiment has offered the ability to study the behavior of substances at the microscopic level providing understanding into the physical phenomena we face. This has raised questions on resources and the mechanisms that are employed to provide effective analysis of simulation results. In view of this, various approaches in addressing these challenges have been experimented with which coarse-graining is a major factor. Coarse-grain simulations reduces the detail level of simulations but offers larger time steps and required properties, among other merits, in the modeling of complex structures like carbohydrates. This research paper provides a conceptual model whereby the potentials that result from coarse grain and fine grain simulations can be combined using the theories of multi-scaling. A demonstration of the simulation of sucrose, a carbohydrate, is provided using the martini force field for the simulation process.
AB - The use of computers for experiment has offered the ability to study the behavior of substances at the microscopic level providing understanding into the physical phenomena we face. This has raised questions on resources and the mechanisms that are employed to provide effective analysis of simulation results. In view of this, various approaches in addressing these challenges have been experimented with which coarse-graining is a major factor. Coarse-grain simulations reduces the detail level of simulations but offers larger time steps and required properties, among other merits, in the modeling of complex structures like carbohydrates. This research paper provides a conceptual model whereby the potentials that result from coarse grain and fine grain simulations can be combined using the theories of multi-scaling. A demonstration of the simulation of sucrose, a carbohydrate, is provided using the martini force field for the simulation process.
KW - Fine grain
KW - Forecfield) Coarse grain
KW - GROMACS
KW - Multiscalling
KW - Radial Distribution Function(RDF)
UR - http://www.scopus.com/inward/record.url?scp=84946689526&partnerID=8YFLogxK
U2 - 10.1109/ICCCS.2014.7068173
DO - 10.1109/ICCCS.2014.7068173
M3 - Conference contribution
AN - SCOPUS:84946689526
T3 - Proceedings of ICCCS 2014 - IEEE International Conference on Computer Communication and Systems
SP - 86
EP - 91
BT - Proceedings of ICCCS 2014 - IEEE International Conference on Computer Communication and Systems
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 2014 IEEE International Conference on Computer Communication and Systems, ICCCS 2014
Y2 - 20 February 2014 through 21 February 2014
ER -