Multiscale simulation of molecular processes in cellular environments | Zendy

Mara Chiricotto | Zendy; Fabio Sterpone | Zendy; Philippe Derreumaux | Zendy; Simone Melchionna | Zendy

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Multiscale simulation of molecular processes in cellular environments

Author(s) -

Mara Chiricotto,

Fabio Sterpone,

Philippe Derreumaux,

Simone Melchionna

Publication year - 2016

Publication title -

philosophical transactions of the royal society a mathematical physical and engineering sciences

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.074

H-Index - 169

eISSN - 1471-2962

pISSN - 1364-503X

DOI - 10.1098/rsta.2016.0225

Subject(s) - molecular dynamics , computer science , biological system , statistical physics , materials science , chemistry , physics , biology , computational chemistry

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'.

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