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The Royal Society, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2080(374), p. 20160225, 2016

DOI: 10.1098/rsta.2016.0225

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Multiscale simulation of molecular processes in cellular environments

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’.