Abstract

Discrete Molecular Dynamics (DMD) is a physics-based simulation method using discrete energetic potentials rather than traditional continuous potentials, allowing microsecond time scale simulations of biomolecular systems to be performed on personal computers rather than supercomputers or specialized hardware. With the ongoing explosion in processing power even in personal computers, applications of DMD have similarly multiplied. In the past two years, researchers have used DMD to model structures of disease-implicated protein folding intermediates, study assembly of protein complexes, predict protein-protein binding conformations, engineer rescue mutations in disease-causative protein mutants, design a protein conformational switch to control cell signaling, and describe the behavior of polymeric dispersants for environmental cleanup of oil spills, among other innovative applications.

Original languageEnglish (US)
Pages (from-to)9-13
Number of pages5
JournalCurrent Opinion in Structural Biology
Volume37
DOIs
StatePublished - Apr 1 2016

Fingerprint

Molecular Dynamics Simulation
Medicine
Microcomputers
Proteostasis Deficiencies
Petroleum Pollution
Protein Conformation
Proteins
Explosions
Physics
Mutant Proteins
Protein Binding
Research Personnel
Mutation

All Science Journal Classification (ASJC) codes

  • Structural Biology
  • Molecular Biology

Cite this

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title = "Applications of Discrete Molecular Dynamics in biology and medicine",
abstract = "Discrete Molecular Dynamics (DMD) is a physics-based simulation method using discrete energetic potentials rather than traditional continuous potentials, allowing microsecond time scale simulations of biomolecular systems to be performed on personal computers rather than supercomputers or specialized hardware. With the ongoing explosion in processing power even in personal computers, applications of DMD have similarly multiplied. In the past two years, researchers have used DMD to model structures of disease-implicated protein folding intermediates, study assembly of protein complexes, predict protein-protein binding conformations, engineer rescue mutations in disease-causative protein mutants, design a protein conformational switch to control cell signaling, and describe the behavior of polymeric dispersants for environmental cleanup of oil spills, among other innovative applications.",
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Applications of Discrete Molecular Dynamics in biology and medicine. / Proctor, Elizabeth Anne; Dokholyan, Nikolay.

In: Current Opinion in Structural Biology, Vol. 37, 01.04.2016, p. 9-13.

Research output: Contribution to journalReview article

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