Biomolecular dynamics in the 21st century
Charles L. Brooks, Alexander D. MacKerell, Carol Beth Post, Lennart Nilsson
Abstract
The relevance of motions in biological macromolecules has been clear since the early structural analyses of proteins by X-ray crystallography. Computer simulations have been applied to provide a deeper understanding of the dynamics of biological macromolecules since 1976, and are now a standard tool in many labs working on the structure and function of biomolecules. In this mini-review we highlight some areas of current interest and active development for simulations, in particular all-atom molecular dynamics simulations.
Topics & Concepts
BiomoleculeDynamics (music)MacromoleculeBiomolecular structureMolecular dynamicsFunction (biology)NanotechnologyRelevance (law)Computer scienceChemistryPhysicsBiologyMaterials scienceProtein structureComputational chemistryEvolutionary biologyLawPolitical scienceAcousticsBiochemistryProtein Structure and DynamicsEnzyme Structure and FunctionPhotosynthetic Processes and Mechanisms