title: Multiscale methods for macromolecular simulations.
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.
authors: STFC Daresbury Laboratory, Warrington WA4 4AD, UK. p.sherwood@dl.ac.uk
authors: Paul
authors: P
authors: Sherwood
authors: Bernard R
authors: BR
authors: Brooks
authors: Mark S P
authors: MS
authors: Sansom
mesh_terms: D019295:Computational Biology / Q000379:methods / Q000639:trends; D003198:Computer Simulation; D004548:Elasticity; D004581:Electronics; D007700:Kinetics; D008051:Lipid Bilayers / Q000737:chemistry; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011506:Proteins / Q000737:chemistry; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D008051:Lipid Bilayers; D046911:Macromolecular Substances; D011506:Proteins