molecular dynamics simulation
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method of computer simulation of molecular interaction
Research
102,991 papers- Application of molecular dynamics simulation in biomedicine.Chemical biology & drug design · 2022
- Molecular dynamics simulation of the interaction of food proteins with small molecules.Food chemistry · 2023
- Mechanisms of polydatin against spinal cord ischemia-reperfusion injury based on network pharmacology, molecular docking and molecular dynamics simulation.Bioorganic chemistry · 2023
- Network Pharmacology, Molecular Docking and Molecular Dynamics to Explore the Potential Immunomodulatory Mechanisms of Deer Antler.International journal of molecular sciences · 2023
- Molecular Dynamics Simulation of Cross-linked Epoxy Resins: Past and Future.Macromolecular rapid communications · 2025
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Article
Example of a molecular dynamics simulation in a simple system: deposition of one copper (Cu) atom on a cold crystal of copper (Miller index (001) surface). Each circle represents the position of one atom. The kinetic energy of the atom approaching from the top is redistributed among the other atoms, so instead of bouncing off it remains attached due to attractive forces between the atoms. Molecular dynamics simulations are often used to study biophysical systems. Depicted here is a 100 ps simulation of water. A simplified description of the standard molecular dynamics simulation algorithm, when a predictor-corrector-type integrator is used. The forces may come either from classical interatomic potentials (described mathematically as
F = − ∇ V (