title: Molecular dynamics simulations of large macromolecular complexes.
abstract: Connecting dynamics to structural data from diverse experimental sources, molecular dynamics simulations permit the exploration of biological phenomena in unparalleled detail. Advances in simulations are moving the atomic resolution descriptions of biological systems into the million-to-billion atom regime, in which numerous cell functions reside. In this opinion, we review the progress, driven by large-scale molecular dynamics simulations, in the study of viruses, ribosomes, bioenergetic systems, and other diverse applications. These examples highlight the utility of molecular dynamics simulations in the critical task of relating atomic detail to the function of supramolecular complexes, a task that cannot be achieved by smaller-scale simulations or existing experimental approaches alone.
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: Juan R
authors.initials: JR
authors.lastname: Perilla
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: Boon Chong
authors.initials: BC
authors.lastname: Goh
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: C Keith
authors.initials: CK
authors.lastname: Cassidy
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: Bo
authors.initials: B
authors.lastname: Liu
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Energy Biosciences Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: Rafael C
authors.initials: RC
authors.lastname: Bernardi
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: Till
authors.initials: T
authors.lastname: Rudack
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: Hang
authors.initials: H
authors.lastname: Yu
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for the Physics of Living Cells, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: Zhe
authors.initials: Z
authors.lastname: Wu
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Energy Biosciences Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for the Physics of Living Cells, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA. Electronic address: kschulte@ks.uiuc.edu.
authors.forename: Klaus
authors.initials: K
authors.lastname: Schulten
mesh_terms: D004734:Energy Metabolism; D006801:Humans; D046911:Macromolecular Substances / Q000737:chemistry* / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D012270:Ribosomes / Q000737:chemistry / Q000378:metabolism; D014780:Viruses / Q000737:chemistry / Q000378:metabolism
chemical_list: D046911:Macromolecular Substances
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