Literature DB >> 17678128

Coarse graining of nonbonded degrees of freedom.

H Bock1, K E Gubbins, S H L Klapp.   

Abstract

We investigate the physical meaning of coarse-grained beads generated by coarse graining of nonbonded particles such as solvent molecules in a solution. Starting from the partition function, we analytically coarse grain an N-particle fluid to a system containing N-2 of the original particles plus a bead representing the two remaining particles. As a direct consequence of the lack of bonding interactions, the resulting effective potential becomes independent of the bead coordinates, i.e., ideal-gas-like, in the thermodynamic limit. Thus, there are no conservative forces between coarse-grained beads representing assemblies of nonbonded molecules nor between these beads and any other species in the system.

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Year:  2007        PMID: 17678128     DOI: 10.1103/PhysRevLett.98.267801

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  2 in total

Review 1.  Adaptive resolution simulations of biomolecular systems.

Authors:  Julija Zavadlav; Staš Bevc; Matej Praprotnik
Journal:  Eur Biophys J       Date:  2017-09-13       Impact factor: 1.733

Review 2.  New insights into the molecular mechanisms of general anaesthetics.

Authors:  P-L Chau
Journal:  Br J Pharmacol       Date:  2010-09       Impact factor: 8.739

  2 in total

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