Repository: Freie Universit├Ąt Berlin, Math Department

Simulation of macromolecular liquids with the adaptive resolution molecular dynamics technique /PhysRevE.94.023309

Peters, J.H. and Klein, R. and Delle Site, L. (2016) Simulation of macromolecular liquids with the adaptive resolution molecular dynamics technique /PhysRevE.94.023309. Phys. Rev. E, 94 (2).

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Official URL: http://journals.aps.org/pre/abstract/10.1103/PhysR...

Abstract

We extend the application of the adaptive resolution technique (AdResS) to liquid systems composed of alkane chains of different lengths. The aim of the study is to develop and test the modifications of AdResS required in order to handle the change of representation of large molecules. The robustness of the approach is shown by calculating several relevant structural properties and comparing them with the results of full atomistic simulations. The extended scheme represents a robust prototype for the simulation of macromolecular systems of interest in several fields, from material science to biophysics.

Item Type:Article
Subjects:Physical Sciences > Physics > Applied Physics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group
Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:1942
Deposited By: Ulrike Eickers
Deposited On:01 Sep 2016 14:39
Last Modified:11 Oct 2016 09:21

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