Molecular Dynamics Simulations of Macromolecular Crystals.

ABSTRACT: The structures of biological macromolecules would not be known to their present extent without X-ray crystallography. Most simulations of globular proteins in solution begin by surrounding the crystal structure of the monomer in a bath of water molecules, but the standard simulation employing periodic boundary conditions is already close to a crystal lattice environment. With simple protocols, the same software and molecular models can perform simulations of the crystal lattice, including all asymmetric units and solvent to fill the box. Throughout the history of molecular dynamics, studies of crystal lattices have served to investigate the quality of the underlying force fields, correlate the simulated ensembles to experimental structure factors, and extrapolate the behavior in lattices t

SUBMITTER: Cerutti DS 

PROVIDER: S-EPMC6818516 | biostudies-literature | 2019 Jul-Aug

REPOSITORIES: biostudies-literature