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Current computer architectures, coupled with state-of-the-art molecular dynamics simulation software, facilitate the in-depth study of large biomolecular systems at high levels of detail. However, biological phenomena take place at various time and length scales and as a result a multiscale approach must be adopted. One such approach is coarse-graining, where biochemical accuracy is sacrificed for computational efficiency. Here, we present a practical guide to setting up and carrying out coarse-grained molecular dynamics simulations.

Original publication

DOI

10.1007/978-1-0716-1394-8_14

Type

Journal article

Journal

Methods Mol Biol

Publication Date

2021

Volume

2302

Pages

253 - 273

Keywords

Coarse-grained, Membrane protein, Membranes, Molecular dynamics, Molecular modelling