ePubs

The open archive for STFC research publications

Full Record Details

Persistent URL http://purl.org/net/epubs/work/49310
Record Status Checked
Record Id 49310
Title Multiscale methods for macromolecular simulations.
Contributors
Abstract In this article we review the key modeling tools available for simulating biomolecular systems. We consider recent developments and representative applications of mixed quantum mechanics/molecular mechanics (QM/MM), elastic network models (ENMs), coarse-grained molecular dynamics, and grid-based tools for calculating interactions between essentially rigid protein assemblies. We consider how the different length scales can be coupled, both in a sequential fashion (e.g. a coarse-grained or grid model using parameterization from MD simulations), and via concurrent approaches, where the calculations are performed together and together control the progression of the simulation. We suggest how the concurrent coupling approach familiar in the context of QM/MM calculations can be generalized, and describe how this has been done in the CHARMM macromolecular simulation package.
Organisation CSE , CSE-CCG , STFC
Keywords coarse grained , Chemistry , macromolecule , elastic network , multiscale , charmm , Biology
Funding Information
Related Research Object(s):
Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article Curr Opin Struct Biol 18, no. 5 (2008): 630-640. doi:10.1016/j.sbi.2008.07.003 2008
Showing record 1 of 1
RCUK
Science and Technology Facilities Council Switchboard: 01793 442000