Article
Molecular dynamics simulations in biology.
Nature - 18 Oct 1990
Karplus M, Petsko G A
Abstract excerpt
Molecular dynamics--the science of simulating the motions of a system of particles--applied to biological macromolecules gives the fluctuations in the relative positions of the atoms in a protein or in DNA as a function of time. Knowledge of these motions provides insights into biological phenomena such as the role of flexibility in ligand binding and the rapid solvation of the electron transfer state in...
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